| |
- builtins.object
-
- APBSConfig
- APBSResult
- APBSWrapper
- AtomNeighbor
- AtomVDW
- BB_Pos
- CSA
- CenHBPotential
- CenRotEnvPairPotential
- ContextGraphFactory
- ContextGraphType
- DC
- DerivVectorPair
- EMapVector
- Energies
- EnvPairPotential
-
- MembranePotential
- Membrane_FAPotential
- FACTSPotential
- FACTSResidueInfo
- FACTSRsdTypeInfo
- GenBornPotential
- GenBornResidueInfo
- Hairpin
- Hairpins
- Helices
- LREnergyContainer
-
- DenseEnergyContainer
- OneToAllEnergyContainer
- PolymerBondedEnergyContainer
- MultipoleAxisType
- MultipoleElecPotential
- MultipoleParameter
- NeighborList
- OmegaTether
- PDatom
- PDinter
- PDvertex
- PQR
- P_AA
- P_AA_ss
- PairEPotential
- PoissonBoltzmannPotential
- Predicate
-
- ExcludedResPredicate
- IsProteinCAPredicate
- ResRangePredicate
- SelectedResPredicate
- ProQPotential
- ProteinTorsion
- RDC
- RDC_Rohl
- RamaPrePro
- Rama_Table_Type
- Ramachandran
- Ramachandran2B
- ResPairMinimizationData
- ResSingleMinimizationData
- ResidueNeighborConstIterator
-
- DenseNeighborConstIterator
- OneToAllNeighborConstIterator
- PolymerBondedNeighborConstIterator
- ResidueNeighborIterator
-
- DenseNeighborIterator
- OneToAllNeighborIterator
- PolymerBondedNeighborIterator
- SASAPotential
- SAnode
- ScoreFunction
-
- DockingScoreFunction
- MinScoreScoreFunction
- ScoreFunctionFactory
- ScoreFunctionInfo
- ScoreType
- ScoreTypeManager
- SecondaryStructurePotential
- SecondaryStructureWeights
- SmallAtNb
- SmoothEnvPairPotential
- SmoothScoreTermCoeffs
- SplitUnfoldedTwoBodyPotential
- Strands
- TMscore
- TMscoreStore
- UnfoldedStatePotential
- VdWTinkerPotential
- WaterAdductHBondPotential
- min_pair_data
- min_single_data
- rosetta.basic.datacache.CacheableData(builtins.object)
-
- CenListInfo
- ChemicalShiftAnisotropy
- DipolarCoupling
- FACTSPoseInfo
- FACTSRotamerSetInfo
- GenBornPoseInfo
- GenBornRotamerSetInfo
- MembraneEmbed
- MembraneTopology
- Membrane_FAEmbed
- MultipoleElecPoseInfo
- MultipoleElecResidueInfo
- MultipoleElecRotamerSetInfo
- ResidualDipolarCoupling
- ResidualDipolarCoupling_Rohl
- ResidueNblistData
- ResiduePairNeighborList
- SS_Info
- SS_Killhairpins_Info
- VdWTinkerPoseInfo
- VdWTinkerResidueInfo
- VdWTinkerRotamerSetInfo
- rosetta.core.graph.Edge(builtins.object)
-
- EnergyEdge
- MinimizationEdge
- TenANeighborEdge
- TwelveANeighborEdge
- rosetta.core.graph.Graph(builtins.object)
-
- ContextGraph
-
- TenANeighborGraph
- TwelveANeighborGraph
- EnergyGraph
- MinimizationGraph
- rosetta.core.graph.Node(builtins.object)
-
- EnergyNode
- MinimizationNode
- TenANeighborNode
- TwelveANeighborNode
- rosetta.utility.SingletonBase_core_scoring_ScoringManager_t(builtins.object)
-
- ScoringManager
class APBSResult(builtins.object) |
|
-------------------------------------------------------------------------------------
APBSResult |
|
Methods defined here:
- __init__(self, /, *args, **kwargs)
- Initialize self. See help(type(self)) for accurate signature.
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.APBSResult, : rosetta.core.scoring.APBSResult) -> rosetta.core.scoring.APBSResult
Data descriptors defined here:
- dbx
- dby
- dbz
- dx
- dy
- dz
- esEnergy
- grid_data
- ibx
- iby
- ibz
- npEnergy
- npx
- npy
- npz
- nwrites
- qfx
- qfy
- qfz
|
class AtomNeighbor(builtins.object) |
|
The neighborlist is used during minimization to speed atom-atom energy
calculations. It stores a list of potentially interacting neighbor atoms
for each atom in the system.
The logic for using the nblist is tricky.
Tentative scheme:
turn on nblist scoring at start of minimization
// at this point, want pose to be fully scored
// so perhaps a call to scorefxn(pose) ??
// Real const start_score( scorefxn( pose ) );
pose.energies().setup_use_nblist( true );
Real const start_func( func( vars ) ); // nblist setup inside this call
now require that all energy evaluations have an identical set of moving
dofs (guaranteed if all energy calculations are inside function
evaluations). This is checked inside each scorecaln using the
nblist.
when using the nblist, the rsd-rsd neighbor information is not
updated. This will probably be a good thing in that it will smooth
the energy landscape during minimization...
in a nblist score calculation, we do two things: recover cached
energies for non-pair-moved positions, and get atom-atom energies
for the pairs that are on the nblist. We don't cache 2d energies
for moving positions, since we are not looping over rsd nbr links
for that score calculation so the caching would be pretty time-
consuming I think.
The nblist has the count_pair weights stored, so no calls to
count_pair !!
turn off nblist scoring at the end of minimization. Since we have not
been updating rsd-pair energies for moving pairs, and the rsd-rsd
nblist is potentially out of data, we reset the neighborgraph at this
point to ensure a complete score calculation next time. |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.AtomNeighbor) -> NoneType
2. __init__(rosetta.core.scoring.AtomNeighbor, int, int, int, float) -> NoneType
doc
3. __init__(self : rosetta.core.scoring.AtomNeighbor, rsd_in : int, atomno_in : int, path_dist_in : int, weight_in : float, weight_func_in : float) -> NoneType
4. __init__(self : rosetta.core.scoring.AtomNeighbor, : rosetta.core.scoring.AtomNeighbor) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.AtomNeighbor, : rosetta.core.scoring.AtomNeighbor) -> rosetta.core.scoring.AtomNeighbor
- atomno(...) from builtins.PyCapsule
- atomno(rosetta.core.scoring.AtomNeighbor) -> int
- path_dist(...) from builtins.PyCapsule
- path_dist(rosetta.core.scoring.AtomNeighbor) -> int
- rsd(...) from builtins.PyCapsule
- rsd(rosetta.core.scoring.AtomNeighbor) -> int
- temp1(...) from builtins.PyCapsule
- temp1(rosetta.core.scoring.AtomNeighbor) -> float
- temp2(...) from builtins.PyCapsule
- temp2(rosetta.core.scoring.AtomNeighbor) -> float
- temp3(...) from builtins.PyCapsule
- temp3(rosetta.core.scoring.AtomNeighbor) -> float
- temp4(...) from builtins.PyCapsule
- temp4(rosetta.core.scoring.AtomNeighbor) -> float
- weight(...) from builtins.PyCapsule
- weight(rosetta.core.scoring.AtomNeighbor) -> float
- weight_func(...) from builtins.PyCapsule
- weight_func(rosetta.core.scoring.AtomNeighbor) -> float
fpd
|
class BB_Pos(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- C(...) from builtins.PyCapsule
- C(self : rosetta.core.scoring.BB_Pos, i : int) -> rosetta.numeric.xyzVector_double_t
accessor for C's coordinate on residue i, requires take_coordinates_from_pose have been recently called.
- CA(...) from builtins.PyCapsule
- CA(self : rosetta.core.scoring.BB_Pos, i : int) -> rosetta.numeric.xyzVector_double_t
accessor for CA's coordinate on residue i, requires take_coordinates_from_pose have been recently called.
- CB(...) from builtins.PyCapsule
- CB(self : rosetta.core.scoring.BB_Pos, i : int) -> rosetta.numeric.xyzVector_double_t
accessor for CB's coordinate on residue i, requires take_coordinates_from_pose have been recently called.
- N(...) from builtins.PyCapsule
- N(self : rosetta.core.scoring.BB_Pos, i : int) -> rosetta.numeric.xyzVector_double_t
accessor for N's coordinate on residue i, requires take_coordinates_from_pose have been recently called.
- O(...) from builtins.PyCapsule
- O(self : rosetta.core.scoring.BB_Pos, i : int) -> rosetta.numeric.xyzVector_double_t
accessor for O's coordinate on residue i, requires take_coordinates_from_pose have been recently called.
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : rosetta.core.scoring.BB_Pos, : rosetta.core.scoring.BB_Pos) -> NoneType
2. __init__(rosetta.core.scoring.BB_Pos) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.BB_Pos, : rosetta.core.scoring.BB_Pos) -> rosetta.core.scoring.BB_Pos
- resize(...) from builtins.PyCapsule
- resize(self : rosetta.core.scoring.BB_Pos, nres : int) -> NoneType
- take_coordinates_from_pose(...) from builtins.PyCapsule
- take_coordinates_from_pose(self : rosetta.core.scoring.BB_Pos, pose : rosetta.core.pose.Pose) -> NoneType
|
class CSA(builtins.object) |
|
////////////////////////////////////////////// |
|
Methods defined here:
- CSAcomputed(...) from builtins.PyCapsule
- CSAcomputed(*args, **kwargs)
Overloaded function.
1. CSAcomputed(rosetta.core.scoring.CSA) -> float
2. CSAcomputed(rosetta.core.scoring.CSA) -> float
- CSAerr(...) from builtins.PyCapsule
- CSAerr(rosetta.core.scoring.CSA) -> float
- CSAval(...) from builtins.PyCapsule
- CSAval(rosetta.core.scoring.CSA) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.CSA) -> NoneType
2. __init__(self : rosetta.core.scoring.CSA, res1 : int, atom1 : str, sigma1 : float, sigma2 : float, sigma3 : float, CSAval : float, CSAerr : float, weight : float) -> NoneType
3. __init__(self : rosetta.core.scoring.CSA, : rosetta.core.scoring.CSA) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.CSA) -> str
- alpha(...) from builtins.PyCapsule
- alpha(rosetta.core.scoring.CSA) -> float
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.CSA, : rosetta.core.scoring.CSA) -> rosetta.core.scoring.CSA
- atom1(...) from builtins.PyCapsule
- atom1(rosetta.core.scoring.CSA) -> str
- atom2(...) from builtins.PyCapsule
- atom2(rosetta.core.scoring.CSA) -> str
- atom3(...) from builtins.PyCapsule
- atom3(rosetta.core.scoring.CSA) -> str
- beta(...) from builtins.PyCapsule
- beta(rosetta.core.scoring.CSA) -> float
- f1ij(...) from builtins.PyCapsule
- f1ij(rosetta.core.scoring.CSA) -> rosetta.numeric.xyzVector_double_t
- f2ij(...) from builtins.PyCapsule
- f2ij(rosetta.core.scoring.CSA) -> rosetta.numeric.xyzVector_double_t
- f3ij(...) from builtins.PyCapsule
- f3ij(rosetta.core.scoring.CSA) -> rosetta.numeric.xyzVector_double_t
- gamma(...) from builtins.PyCapsule
- gamma(rosetta.core.scoring.CSA) -> float
- res1(...) from builtins.PyCapsule
- res1(rosetta.core.scoring.CSA) -> int
- res2(...) from builtins.PyCapsule
- res2(rosetta.core.scoring.CSA) -> int
- res3(...) from builtins.PyCapsule
- res3(rosetta.core.scoring.CSA) -> int
- set_weight(...) from builtins.PyCapsule
- set_weight(self : rosetta.core.scoring.CSA, w_in : float) -> NoneType
- sigma1(...) from builtins.PyCapsule
- sigma1(rosetta.core.scoring.CSA) -> float
- sigma2(...) from builtins.PyCapsule
- sigma2(rosetta.core.scoring.CSA) -> float
- sigma3(...) from builtins.PyCapsule
- sigma3(rosetta.core.scoring.CSA) -> float
- weight(...) from builtins.PyCapsule
- weight(rosetta.core.scoring.CSA) -> float
Data descriptors defined here:
- CSAval_computed_
- f1ij_
- f2ij_
- f3ij_
|
class CenHBPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.CenHBPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_lr_gaussian(...) from builtins.PyCapsule
- add_lr_gaussian(self : rosetta.core.scoring.CenHBPotential, A_in : float, mu_in : rosetta.numeric.xyzVector_double_t, sigma_in : rosetta.numeric.xyzVector_double_t) -> NoneType
- add_sr_gaussian(...) from builtins.PyCapsule
- add_sr_gaussian(self : rosetta.core.scoring.CenHBPotential, A_in : float, mu_in : rosetta.numeric.xyzVector_double_t, sigma_in : rosetta.numeric.xyzVector_double_t) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.CenHBPotential, : rosetta.core.scoring.CenHBPotential) -> rosetta.core.scoring.CenHBPotential
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.CenHBPotential) -> NoneType
- cutoff(...) from builtins.PyCapsule
- cutoff(self : rosetta.core.scoring.CenHBPotential, seqsep : int) -> float
- dfunc(...) from builtins.PyCapsule
- dfunc(self : rosetta.core.scoring.CenHBPotential, seqsep : int, d : float, xd : float, xh : float) -> rosetta.numeric.xyzVector_double_t
- dfunc_soft(...) from builtins.PyCapsule
- dfunc_soft(self : rosetta.core.scoring.CenHBPotential, a1 : rosetta.numeric.xyzVector_double_t, a2 : rosetta.numeric.xyzVector_double_t, b1 : rosetta.numeric.xyzVector_double_t, b2 : rosetta.numeric.xyzVector_double_t, dv : rosetta.numeric.xyzVector_double_t, df_dABNC_1 : rosetta.utility.vector1_numeric_xyzVector_double_t, df_dABNC_2 : rosetta.utility.vector1_numeric_xyzVector_double_t) -> NoneType
- func(...) from builtins.PyCapsule
- func(self : rosetta.core.scoring.CenHBPotential, seqsep : int, d : float, xd : float, xh : float) -> float
- func_soft(...) from builtins.PyCapsule
- func_soft(self : rosetta.core.scoring.CenHBPotential, a1 : rosetta.numeric.xyzVector_double_t, a2 : rosetta.numeric.xyzVector_double_t, b1 : rosetta.numeric.xyzVector_double_t, b2 : rosetta.numeric.xyzVector_double_t, dv : rosetta.numeric.xyzVector_double_t) -> float
- nlr_gaussians(...) from builtins.PyCapsule
- nlr_gaussians(rosetta.core.scoring.CenHBPotential) -> int
- nsr_gaussians(...) from builtins.PyCapsule
- nsr_gaussians(rosetta.core.scoring.CenHBPotential) -> int
- set_cutoff_lr(...) from builtins.PyCapsule
- set_cutoff_lr(self : rosetta.core.scoring.CenHBPotential, cut_in : float) -> NoneType
- set_cutoff_sr(...) from builtins.PyCapsule
- set_cutoff_sr(self : rosetta.core.scoring.CenHBPotential, cut_in : float) -> NoneType
|
class CenListInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
Keep track of the cenlist information |
|
- Method resolution order:
- CenListInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.CenListInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.CenListInfo, : rosetta.core.scoring.CenListInfo) -> rosetta.core.scoring.CenListInfo
- calculated(...) from builtins.PyCapsule
- calculated(*args, **kwargs)
Overloaded function.
1. calculated(rosetta.core.scoring.CenListInfo) -> bool
2. calculated(rosetta.core.scoring.CenListInfo) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.CenListInfo) -> rosetta.basic.datacache.CacheableData
- fcen10(...) from builtins.PyCapsule
- fcen10(*args, **kwargs)
Overloaded function.
1. fcen10(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
2. fcen10(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
- fcen12(...) from builtins.PyCapsule
- fcen12(*args, **kwargs)
Overloaded function.
1. fcen12(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
2. fcen12(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
- fcen6(...) from builtins.PyCapsule
- fcen6(*args, **kwargs)
Overloaded function.
1. fcen6(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
2. fcen6(self : rosetta.core.scoring.CenListInfo, seqpos : int) -> float
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.CenListInfo, pose : rosetta.core.pose.Pose) -> NoneType
- set_fcen10(...) from builtins.PyCapsule
- set_fcen10(self : rosetta.core.scoring.CenListInfo, seqpos : int, value : float) -> NoneType
- set_fcen12(...) from builtins.PyCapsule
- set_fcen12(self : rosetta.core.scoring.CenListInfo, seqpos : int, value : float) -> NoneType
- set_fcen6(...) from builtins.PyCapsule
- set_fcen6(self : rosetta.core.scoring.CenListInfo, seqpos : int, value : float) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.CenListInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class CenRotEnvPairPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.CenRotEnvPairPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.CenRotEnvPairPotential, : rosetta.core.scoring.CenRotEnvPairPotential) -> rosetta.core.scoring.CenRotEnvPairPotential
- compute_centroid_environment(...) from builtins.PyCapsule
- compute_centroid_environment(self : rosetta.core.scoring.CenRotEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- compute_dcentroid_environment(...) from builtins.PyCapsule
- compute_dcentroid_environment(self : rosetta.core.scoring.CenRotEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_cen_rot_env_and_cbeta_deriv(...) from builtins.PyCapsule
- evaluate_cen_rot_env_and_cbeta_deriv(self : rosetta.core.scoring.CenRotEnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, f2_cen_env : rosetta.numeric.xyzVector_double_t, f2_cen_cb6 : rosetta.numeric.xyzVector_double_t, f2_cen_cb12 : rosetta.numeric.xyzVector_double_t, f2_cb_env : rosetta.numeric.xyzVector_double_t, f2_cb_cb6 : rosetta.numeric.xyzVector_double_t, f2_cb_cb12 : rosetta.numeric.xyzVector_double_t) -> NoneType
- evaluate_cen_rot_env_and_cbeta_score(...) from builtins.PyCapsule
- evaluate_cen_rot_env_and_cbeta_score(self : rosetta.core.scoring.CenRotEnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, env_contribution : float, cbeta6_contribution : float, cbeta12_contribution : float) -> NoneType
env
- evaluate_cen_rot_pair_deriv(...) from builtins.PyCapsule
- evaluate_cen_rot_pair_deriv(self : rosetta.core.scoring.CenRotEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, d_pair : float) -> NoneType
- evaluate_cen_rot_pair_orientation_deriv(...) from builtins.PyCapsule
- evaluate_cen_rot_pair_orientation_deriv(self : rosetta.core.scoring.CenRotEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, ang : float, dE_dr : float, dE_d_ang : float, dE_d_dih : float) -> NoneType
- evaluate_cen_rot_pair_orientation_score(...) from builtins.PyCapsule
- evaluate_cen_rot_pair_orientation_score(self : rosetta.core.scoring.CenRotEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, ang1_contribution : float, ang2_contribution : float, dih_contribution : float) -> NoneType
- evaluate_cen_rot_pair_score(...) from builtins.PyCapsule
- evaluate_cen_rot_pair_score(self : rosetta.core.scoring.CenRotEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, pair_contribution : float) -> NoneType
pair
- finalize(...) from builtins.PyCapsule
- finalize(self : rosetta.core.scoring.CenRotEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
|
class ContextGraph(rosetta.core.graph.Graph) |
| |
- Method resolution order:
- ContextGraph
- rosetta.core.graph.Graph
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.ContextGraph) -> NoneType
2. __init__(self : rosetta.core.scoring.ContextGraph, num_nodes : int) -> NoneType
3. __init__(rosetta.core.scoring.ContextGraph, rosetta.core.scoring.ContextGraph) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ContextGraph, source : rosetta.core.scoring.ContextGraph) -> rosetta.core.scoring.ContextGraph
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.ContextGraph) -> rosetta.core.scoring.ContextGraph
- conditionally_add_edge(...) from builtins.PyCapsule
- conditionally_add_edge(self : rosetta.core.scoring.ContextGraph, lower_node_id : int, upper_node_id : int, dsq : float) -> NoneType
- neighbor_cutoff(...) from builtins.PyCapsule
- neighbor_cutoff(rosetta.core.scoring.ContextGraph) -> float
- update_from_pose(...) from builtins.PyCapsule
- update_from_pose(self : rosetta.core.scoring.ContextGraph, pose : rosetta.core.pose.Pose) -> NoneType
Methods inherited from rosetta.core.graph.Graph:
- add_edge(...) from builtins.PyCapsule
- add_edge(*args, **kwargs)
Overloaded function.
1. add_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
add an edge between two vertices. Invokes "create_edge" from the derived class.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
2. add_edge(self : rosetta.core.graph.Graph, example_edge : rosetta.core.graph.Edge) -> rosetta.core.graph.Edge
add an edge to this graph copying the data from an edge in another graph.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
- all_pairs_shortest_paths(...) from builtins.PyCapsule
- all_pairs_shortest_paths(rosetta.core.graph.Graph) -> ObjexxFCL::FArray2D<int>
O(V^3). Computes all pairs shortest paths using Warshall's algorithm
and writes all the path distances to the two-dimensional table.
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- copy_connectivity(...) from builtins.PyCapsule
- copy_connectivity(self : rosetta.core.graph.Graph, source : rosetta.core.graph.Graph) -> NoneType
copy the edge connectivity from a source graph with a potentially
unknown type.
- delete_edge(...) from builtins.PyCapsule
- delete_edge(self : rosetta.core.graph.Graph, edge : rosetta.core.graph.Edge) -> NoneType
remove an edge from the graph. (NEW AS OF 12/9/07) Never call C++'s
"delete" function on an edge pointer directly. Derived classes must implement this function.
If they wish to use unordered_object_pools to manage their memory
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Graph) -> NoneType
delete all the edges present in the graph
- drop_all_edges_for_node(...) from builtins.PyCapsule
- drop_all_edges_for_node(self : rosetta.core.graph.Graph, node : int) -> NoneType
delete all the edges for a single vertex in the graph
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
2. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a const pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
- focused_edge(...) from builtins.PyCapsule
- focused_edge(*args, **kwargs)
Overloaded function.
1. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a pointer to the focused edge
2. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a const-pointer to the focused edge
- getTotalMemoryUsage(...) from builtins.PyCapsule
- getTotalMemoryUsage(rosetta.core.graph.Graph) -> int
returns a count of all the memory used by every vertex and edge in a graph
by invoking the polymorphic count_static_memory and count_dynamic_memory of each
(possibly derived) node and edge object as well as for the (possibly derived) graph
class.
- get_edge_exists(...) from builtins.PyCapsule
- get_edge_exists(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> bool
is an edge already present in the graph? O(V) worst case. O(1) iff all vertices have O(1) edges
- get_node(...) from builtins.PyCapsule
- get_node(*args, **kwargs)
Overloaded function.
1. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
2. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
self pointers
2. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Graph) -> int
- num_nodes(...) from builtins.PyCapsule
- num_nodes(rosetta.core.graph.Graph) -> int
the number of nodes in the graph
- print_vertices(...) from builtins.PyCapsule
- print_vertices(rosetta.core.graph.Graph) -> NoneType
send summary information to the screen for all vertices in the graph
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.graph.Graph, num_nodes : int) -> NoneType
set the number of nodes in the graph -- deletes any existing edges in the graph
|
class DC(builtins.object) |
|
////////////////////////////////////////////// |
|
Methods defined here:
- DCcomputed(...) from builtins.PyCapsule
- DCcomputed(*args, **kwargs)
Overloaded function.
1. DCcomputed(rosetta.core.scoring.DC) -> float
2. DCcomputed(rosetta.core.scoring.DC) -> float
- DCerr(...) from builtins.PyCapsule
- DCerr(rosetta.core.scoring.DC) -> float
- DCval(...) from builtins.PyCapsule
- DCval(rosetta.core.scoring.DC) -> float
- Dconst(...) from builtins.PyCapsule
- Dconst(rosetta.core.scoring.DC) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.DC) -> NoneType
2. __init__(self : rosetta.core.scoring.DC, res1 : int, atom1 : str, res2 : int, atom2 : str, DCval : float, DCerr : float, weight : float) -> NoneType
3. __init__(self : rosetta.core.scoring.DC, : rosetta.core.scoring.DC) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.DC) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.DC, : rosetta.core.scoring.DC) -> rosetta.core.scoring.DC
- atom1(...) from builtins.PyCapsule
- atom1(rosetta.core.scoring.DC) -> str
- atom2(...) from builtins.PyCapsule
- atom2(rosetta.core.scoring.DC) -> str
- f1ij(...) from builtins.PyCapsule
- f1ij(rosetta.core.scoring.DC) -> rosetta.numeric.xyzVector_double_t
- f2ij(...) from builtins.PyCapsule
- f2ij(rosetta.core.scoring.DC) -> rosetta.numeric.xyzVector_double_t
- get_DC_data_type(...) from builtins.PyCapsule
- get_DC_data_type(self : rosetta.core.scoring.DC, atom1 : str, atom2 : str) -> rosetta.core.scoring.DC_TYPE
- res1(...) from builtins.PyCapsule
- res1(rosetta.core.scoring.DC) -> int
- res2(...) from builtins.PyCapsule
- res2(rosetta.core.scoring.DC) -> int
- set_weight(...) from builtins.PyCapsule
- set_weight(self : rosetta.core.scoring.DC, w_in : float) -> NoneType
- type(...) from builtins.PyCapsule
- type(rosetta.core.scoring.DC) -> rosetta.core.scoring.DC_TYPE
- weight(...) from builtins.PyCapsule
- weight(rosetta.core.scoring.DC) -> float
Data descriptors defined here:
- DCval_computed_
- f1ij_
- f2ij_
Data and other attributes defined here:
- DC_TYPE = <class 'rosetta.core.scoring.DC.DC_TYPE'>
- DC_TYPE_CC = DC_TYPE.DC_TYPE_CC
- DC_TYPE_CH = DC_TYPE.DC_TYPE_CH
- DC_TYPE_NC = DC_TYPE.DC_TYPE_NC
- DC_TYPE_NH = DC_TYPE.DC_TYPE_NH
|
class DenseEnergyContainer(LREnergyContainer) |
|
//////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- DenseEnergyContainer
- LREnergyContainer
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : handle, size_in : int, score_type_in : rosetta.core.scoring.ScoreType) -> NoneType
2. __init__(handle, rosetta.core.scoring.DenseEnergyContainer) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- any_neighbors_for_residue(...) from builtins.PyCapsule
- any_neighbors_for_residue(self : rosetta.core.scoring.DenseEnergyContainer, : int) -> bool
- any_upper_neighbors_for_residue(...) from builtins.PyCapsule
- any_upper_neighbors_for_residue(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> bool
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.DenseEnergyContainer, : rosetta.core.scoring.DenseEnergyContainer) -> rosetta.core.scoring.DenseEnergyContainer
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.DenseEnergyContainer) -> rosetta.core.scoring.LREnergyContainer
- const_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_neighbor_iterator_begin(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
///////////////// const versions
- const_neighbor_iterator_end(...) from builtins.PyCapsule
- const_neighbor_iterator_end(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_begin(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_end(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_end(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- empty(...) from builtins.PyCapsule
- empty(rosetta.core.scoring.DenseEnergyContainer) -> bool
- neighbor_iterator_begin(...) from builtins.PyCapsule
- neighbor_iterator_begin(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
///////////////// non-const versions
- neighbor_iterator_end(...) from builtins.PyCapsule
- neighbor_iterator_end(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.scoring.DenseEnergyContainer, size_in : int) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.DenseEnergyContainer) -> int
- upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- upper_neighbor_iterator_begin(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- upper_neighbor_iterator_end(...) from builtins.PyCapsule
- upper_neighbor_iterator_end(self : rosetta.core.scoring.DenseEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
|
class DenseNeighborConstIterator(ResidueNeighborConstIterator) |
|
//////////////////////////////////////////////////// |
|
- Method resolution order:
- DenseNeighborConstIterator
- ResidueNeighborConstIterator
- builtins.object
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.DenseNeighborConstIterator, other : rosetta.core.scoring.ResidueNeighborConstIterator) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, pos1_in : int, pos2_in : int, st : rosetta.core.scoring.ScoreType, table_in : ObjexxFCL::FArray2D<double>, computed_in : ObjexxFCL::FArray2D<bool>) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.DenseNeighborConstIterator, other : rosetta.core.scoring.ResidueNeighborConstIterator) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- accumulate_energy(...) from builtins.PyCapsule
- accumulate_energy(self : rosetta.core.scoring.DenseNeighborConstIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.DenseNeighborConstIterator, src : rosetta.core.scoring.ResidueNeighborConstIterator) -> rosetta.core.scoring.ResidueNeighborConstIterator
- energy_computed(...) from builtins.PyCapsule
- energy_computed(rosetta.core.scoring.DenseNeighborConstIterator) -> bool
- lower_neighbor_id(...) from builtins.PyCapsule
- lower_neighbor_id(rosetta.core.scoring.DenseNeighborConstIterator) -> int
- neighbor_id(...) from builtins.PyCapsule
- neighbor_id(rosetta.core.scoring.DenseNeighborConstIterator) -> int
- plus_plus(...) from builtins.PyCapsule
- plus_plus(rosetta.core.scoring.DenseNeighborConstIterator) -> rosetta.core.scoring.ResidueNeighborConstIterator
- residue_iterated_on(...) from builtins.PyCapsule
- residue_iterated_on(rosetta.core.scoring.DenseNeighborConstIterator) -> int
- retrieve_energy(...) from builtins.PyCapsule
- retrieve_energy(self : rosetta.core.scoring.DenseNeighborConstIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- upper_neighbor_id(...) from builtins.PyCapsule
- upper_neighbor_id(rosetta.core.scoring.DenseNeighborConstIterator) -> int
|
class DenseNeighborIterator(ResidueNeighborIterator) |
|
//////////////////////////////////////////////////// |
|
- Method resolution order:
- DenseNeighborIterator
- ResidueNeighborIterator
- builtins.object
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.DenseNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, pos1_in : int, pos2_in : int, st : rosetta.core.scoring.ScoreType, table_in : ObjexxFCL::FArray2D<double>, computed_in : ObjexxFCL::FArray2D<bool>) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.DenseNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- accumulate_energy(...) from builtins.PyCapsule
- accumulate_energy(self : rosetta.core.scoring.DenseNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.DenseNeighborIterator, src : rosetta.core.scoring.ResidueNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- energy_computed(...) from builtins.PyCapsule
- energy_computed(rosetta.core.scoring.DenseNeighborIterator) -> bool
- lower_neighbor_id(...) from builtins.PyCapsule
- lower_neighbor_id(rosetta.core.scoring.DenseNeighborIterator) -> int
- mark_energy_computed(...) from builtins.PyCapsule
- mark_energy_computed(rosetta.core.scoring.DenseNeighborIterator) -> NoneType
- mark_energy_uncomputed(...) from builtins.PyCapsule
- mark_energy_uncomputed(rosetta.core.scoring.DenseNeighborIterator) -> NoneType
- neighbor_id(...) from builtins.PyCapsule
- neighbor_id(rosetta.core.scoring.DenseNeighborIterator) -> int
- plus_plus(...) from builtins.PyCapsule
- plus_plus(rosetta.core.scoring.DenseNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- residue_iterated_on(...) from builtins.PyCapsule
- residue_iterated_on(rosetta.core.scoring.DenseNeighborIterator) -> int
- retrieve_energy(...) from builtins.PyCapsule
- retrieve_energy(self : rosetta.core.scoring.DenseNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- save_energy(...) from builtins.PyCapsule
- save_energy(self : rosetta.core.scoring.DenseNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- upper_neighbor_id(...) from builtins.PyCapsule
- upper_neighbor_id(rosetta.core.scoring.DenseNeighborIterator) -> int
|
class DockingScoreFunction(ScoreFunction) |
| |
- Method resolution order:
- DockingScoreFunction
- ScoreFunction
- builtins.object
Methods defined here:
- __call__(...) from builtins.PyCapsule
- __call__(self : rosetta.core.scoring.DockingScoreFunction, pose : rosetta.core.pose.Pose) -> float
//////////////////////////////////////////////////////////////////////////
- __init__(...) from builtins.PyCapsule
- __init__(handle) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(*args, **kwargs)
Overloaded function.
1. assign(self : rosetta.core.scoring.DockingScoreFunction, src : rosetta.core.scoring.ScoreFunction) -> NoneType
INTERNAL USE ONLY
2. assign(self : rosetta.core.scoring.DockingScoreFunction, src : rosetta.core.scoring.DockingScoreFunction) -> NoneType
INTERNAL USE ONLY
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.DockingScoreFunction) -> rosetta.core.scoring.ScoreFunction
Methods inherited from ScoreFunction:
- __getitem__(...) from builtins.PyCapsule
- __getitem__(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight of the ScoreType <t>
example(s):
scorefxn[fa_sol]
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.ScoreFunction) -> str
- add_extra_method(...) from builtins.PyCapsule
- add_extra_method(*args, **kwargs)
Overloaded function.
1. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_type : rosetta.core.scoring.ScoreType, new_weight : float, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
2. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_weights : rosetta.std.map_core_scoring_ScoreType_double, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
- add_weights_from_file(...) from builtins.PyCapsule
- add_weights_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Initializes this ScoreFunction from the given <filename>
- all_energies_begin(...) from builtins.PyCapsule
- all_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_energies_end(...) from builtins.PyCapsule
- all_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_methods(...) from builtins.PyCapsule
- all_methods(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_std_shared_ptr_const_core_scoring_methods_EnergyMethod_t
- any_lr_residue_pair_energy(...) from builtins.PyCapsule
- any_lr_residue_pair_energy(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, res1 : int, res2 : int) -> bool
- apply_patch_from_file(...) from builtins.PyCapsule
- apply_patch_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Applies a patch from the given <filename>
- are_they_neighbors(...) from builtins.PyCapsule
- are_they_neighbors(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, pos1 : int, pos2 : int) -> bool
Returns true if the <pose> positions <pos1> and <pos2>
are neighbors
- bump_check_backbone(...) from builtins.PyCapsule
- bump_check_backbone(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Scores the sidechain from <pose> Residue <rsd1> against the
backbone of Residue <rsd2>
- bump_check_full(...) from builtins.PyCapsule
- bump_check_full(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- cd_1b_types(...) from builtins.PyCapsule
- cd_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 1b score types
- cd_2b_begin(...) from builtins.PyCapsule
- cd_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_end(...) from builtins.PyCapsule
- cd_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_intrares_begin(...) from builtins.PyCapsule
- cd_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_intrares_end(...) from builtins.PyCapsule
- cd_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_types(...) from builtins.PyCapsule
- cd_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 2b score types
- cd_lr_2b_methods_begin(...) from builtins.PyCapsule
- cd_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_methods_end(...) from builtins.PyCapsule
- cd_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_types(...) from builtins.PyCapsule
- cd_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- check_methods_in_right_order(...) from builtins.PyCapsule
- check_methods_in_right_order(self : rosetta.core.scoring.ScoreFunction, score_type_in_first_method : rosetta.core.scoring.ScoreType, score_type_in_second_method : rosetta.core.scoring.ScoreType) -> bool
check order of methods
- ci_1b_types(...) from builtins.PyCapsule
- ci_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 1b score types
- ci_2b_begin(...) from builtins.PyCapsule
- ci_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_end(...) from builtins.PyCapsule
- ci_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_intrares_begin(...) from builtins.PyCapsule
- ci_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_intrares_end(...) from builtins.PyCapsule
- ci_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_types(...) from builtins.PyCapsule
- ci_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 2b score types
- ci_lr_2b_methods_begin(...) from builtins.PyCapsule
- ci_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_methods_end(...) from builtins.PyCapsule
- ci_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_types(...) from builtins.PyCapsule
- ci_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- clone_as_base_class(...) from builtins.PyCapsule
- clone_as_base_class(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
If you *want* to discard subclass information, the following function is availible
- energy_method_options(...) from builtins.PyCapsule
- energy_method_options(rosetta.core.scoring.ScoreFunction) -> core::scoring::methods::EnergyMethodOptions
Returns the EnergyMethodOptions object contained in this
ScoreFunction (const access)
- eval_cd_1b(...) from builtins.PyCapsule
- eval_cd_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted one body energies of all context
dependent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b(...) from builtins.PyCapsule
- eval_cd_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulate the unweighted short range context dependent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_bb(...) from builtins.PyCapsule
- eval_cd_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_sc(...) from builtins.PyCapsule
- eval_cd_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbone of Residue <rsd1>
and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_sc_sc(...) from builtins.PyCapsule
- eval_cd_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the sidechains of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_intrares_energy(...) from builtins.PyCapsule
- eval_cd_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context dependent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_1b(...) from builtins.PyCapsule
- eval_ci_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_ci_2b(...) from builtins.PyCapsule
- eval_ci_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_bb(...) from builtins.PyCapsule
- eval_ci_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_sc(...) from builtins.PyCapsule
- eval_ci_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context independent two
body interaction energies of <pose> between the backbone of Residue
<rsd1> and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_sc_sc(...) from builtins.PyCapsule
- eval_ci_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context dependent two body
interaction energies of <pose> between the sidechains of Residue <rsd1>
and Residue <rsd2> into Energymap <emap>
: EnergyMap is an EMapVector
- eval_ci_intrares_energy(...) from builtins.PyCapsule
- eval_ci_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context independent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_dof_derivative(...) from builtins.PyCapsule
- eval_dof_derivative(self : rosetta.core.scoring.ScoreFunction, dof_id : rosetta.core.id.DOF_ID, torsion_id : core::id::TorsionID, pose : rosetta.core.pose.Pose) -> float
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates for rsd the unweighted intra-residue one body energies
for all context dependent and context independent two body terms that
define intra-residue energies
: EnergyMap is an EMapVector
- eval_long_range_twobody_energies(...) from builtins.PyCapsule
- eval_long_range_twobody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_npd_atom_derivative(...) from builtins.PyCapsule
- eval_npd_atom_derivative(self : rosetta.core.scoring.ScoreFunction, atom_id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, domain_map : ObjexxFCL::FArray1D<int>, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_onebody_energies(...) from builtins.PyCapsule
- eval_onebody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_twobody_neighbor_energies(...) from builtins.PyCapsule
- eval_twobody_neighbor_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, residue2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energies : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- get_name(...) from builtins.PyCapsule
- get_name(rosetta.core.scoring.ScoreFunction) -> str
- get_nonzero_weighted_scoretypes(...) from builtins.PyCapsule
- get_nonzero_weighted_scoretypes(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns a list of the ScoreTypes which are non-zero with
their current weights
example(s):
scorefxn.get_nonzero_weighted_scoretypes()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
self pointers
2. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
- get_sub_score(...) from builtins.PyCapsule
- get_sub_score(*args, **kwargs)
Overloaded function.
1. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
2. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
4. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_sub_score_exclude_res(...) from builtins.PyCapsule
- get_sub_score_exclude_res(*args, **kwargs)
Overloaded function.
1. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
2. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
4. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_weight(...) from builtins.PyCapsule
- get_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight for ScoreType <t>
examples(s):
scorefxn.get_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_nonzero_weight(...) from builtins.PyCapsule
- has_nonzero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a non-zero weight
example(s):
scorefxn.has_nonzero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_zero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_zero_weight(...) from builtins.PyCapsule
- has_zero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a weight of zero,
example(s):
scorefxn.has_zero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_nonzero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.ScoreFunction, context_graphs_required : rosetta.utility.vector1_bool) -> NoneType
find which context graphs the energy methods require
- info(...) from builtins.PyCapsule
- info(rosetta.core.scoring.ScoreFunction) -> core::scoring::ScoreFunctionInfo
return an object to describe abstractly the methods contained in this
ScoreFunction so that class Energies can ensure that the ScoreFunction is
properly evaluated (ie, no obsolete cashed data is used )
- initialize_from_file(...) from builtins.PyCapsule
- initialize_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Resets everything before reading the <filename>
- long_range_energies_begin(...) from builtins.PyCapsule
- long_range_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- long_range_energies_end(...) from builtins.PyCapsule
- long_range_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- max_atomic_interaction_cutoff(...) from builtins.PyCapsule
- max_atomic_interaction_cutoff(rosetta.core.scoring.ScoreFunction) -> float
Returns the largest atomic interaction cutoff required by the
EnergyMethods
- merge(...) from builtins.PyCapsule
- merge(self : rosetta.core.scoring.ScoreFunction, scorefxn_to_be_merged : rosetta.core.scoring.ScoreFunction) -> NoneType
Merges in the weights of another score function
example(s):
scorefxn.merge(scorefxn2)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- name(...) from builtins.PyCapsule
- name(self : rosetta.core.scoring.ScoreFunction, weights_tag : str) -> NoneType
Accumulates the unweighted one body energies of all context
independent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- perturb_weights(...) from builtins.PyCapsule
- perturb_weights(rosetta.core.scoring.ScoreFunction) -> NoneType
Randomly perturbs non-zero score function weights
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
Lets the scoring functions cache anything they need to rapidly
calculate rotamer pair energies used in packing (like a trie, e.g.)
- ready_for_nonideal_scoring(...) from builtins.PyCapsule
- ready_for_nonideal_scoring(rosetta.core.scoring.ScoreFunction) -> bool
- reinitialize_minnode_for_residue(...) from builtins.PyCapsule
- reinitialize_minnode_for_residue(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose) -> NoneType
- reset(...) from builtins.PyCapsule
- reset(rosetta.core.scoring.ScoreFunction) -> NoneType
Resets the ScoreFunction to default values
- reset_energy_methods(...) from builtins.PyCapsule
- reset_energy_methods(rosetta.core.scoring.ScoreFunction) -> NoneType
- score(...) from builtins.PyCapsule
- score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> float
Scores the given <pose> using this ScoreFunction. Alters the
Energies object within <pose>, but does not alter this ScoreFunction
: Synonym for () operator. Makes code look a little nicer. Doesn't
do anything but call () operator.
- score_by_scoretype(...) from builtins.PyCapsule
- score_by_scoretype(*args, **kwargs)
Overloaded function.
1. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType) -> float
Returns the score of the ScoreType <t>
2. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType, weighted : bool) -> float
Returns the score of the ScoreType <t>
- score_types_by_method_type(...) from builtins.PyCapsule
- score_types_by_method_type(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.methods.EnergyMethodType) -> rosetta.utility.vector1_core_scoring_ScoreType
- serialize_weights(...) from builtins.PyCapsule
- serialize_weights(rosetta.core.scoring.ScoreFunction) -> str
Serializes the non-zero score function term weights
Format: { term : weight, ... }
- set_energy_method_options(...) from builtins.PyCapsule
- set_energy_method_options(self : rosetta.core.scoring.ScoreFunction, energy_method_options_in : core::scoring::methods::EnergyMethodOptions) -> NoneType
Sets the EnergyMethodOptions object contained in this ScoreFunction.
with appropriate update of all the energy methods.
- set_etable(...) from builtins.PyCapsule
- set_etable(self : rosetta.core.scoring.ScoreFunction, etable_name : str) -> NoneType
Given a <filename> (represented by a std::string), set the
e_table for this ScoreFunction.
- set_method_weights(...) from builtins.PyCapsule
- set_method_weights(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, wts : rosetta.utility.vector1_double) -> NoneType
- set_weight(...) from builtins.PyCapsule
- set_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting>
example(s):
scorefxn.set_weight(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- set_weight_if_zero(...) from builtins.PyCapsule
- set_weight_if_zero(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting> if weight is originally zero
example(s):
scorefxn.set_weight_if_zero(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- setup_for_lr2benmeth_minimization_for_respair(...) from builtins.PyCapsule
- setup_for_lr2benmeth_minimization_for_respair(*args, **kwargs)
Overloaded function.
1. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
2. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
3. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float, edge_dweight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, min_map : core::kinematics::MinimizerMapBase) -> NoneType
Initializes a MinimizationGraph and caches it in
Energies object of <pose>
: for use during minimization
- setup_for_minimizing_for_node(...) from builtins.PyCapsule
- setup_for_minimizing_for_node(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, accumulate_fixed_energies : bool, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single node of a MinimizationGraph with the one-body and two-body
energy methods that are held within this ScoreFunction object.
- setup_for_minimizing_sr2b_enmeths_for_minedge(...) from builtins.PyCapsule
- setup_for_minimizing_sr2b_enmeths_for_minedge(*args, **kwargs)
Overloaded function.
1. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
2. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residues_repacking : rosetta.utility.vector1_bool, residues_designing : rosetta.utility.vector1_bool) -> NoneType
Lets the scoring functions cache anything they need to calculate
energies in a packing step (rotamer_trials or pack_rotamers)
: the Etable caches tries for each of the residues, the
hydrogen bond function caches backbone/backbone hydrogen bonds
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
For external scorers: Let the energy methods prepare for
evaluating their scores on a particular structure
: invoked during scoring.
- show(...) from builtins.PyCapsule
- show(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
Scores <pose> and shows the raw and weighted scores for each
non-zero ScoreType
: this function is mostly for convenience in PyRosetta
example(s):
scorefxn.show(pose)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
If inside packing, the pose changes conformation, inform the
scoring functions that any data they have cached in the Energies object
is out of date. In particular, this is to update the trie(s) during
rotamer trials.
- weights(...) from builtins.PyCapsule
- weights(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.EMapVector
Returns an EnergyMap of the current set of weights
example(s):
scorefxn.weights()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- whole_structure_types(...) from builtins.PyCapsule
- whole_structure_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- ws_methods_begin(...) from builtins.PyCapsule
- ws_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
- ws_methods_end(...) from builtins.PyCapsule
- ws_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
|
class EMapVector(builtins.object) |
|
A vector for storing energy data, initially all values are 0
: several methods using EMapVector objects add in values,
be sure to use the zero method between uses
Common Methods:
EMapVector.zero |
|
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector) -> bool
== operator for comparing two energy maps element by element
- __getitem__(...) from builtins.PyCapsule
- __getitem__(*args, **kwargs)
Overloaded function.
1. __getitem__(self : rosetta.core.scoring.EMapVector, st : rosetta.core.scoring.ScoreType) -> float
[] operator for getting a non-const reference to the energy for a ScoreType
2. __getitem__(self : rosetta.core.scoring.EMapVector, st : rosetta.core.scoring.ScoreType) -> float
[] operator for getting the value for a ScoreType
- __imul__(...) from builtins.PyCapsule
- __imul__(*args, **kwargs)
Overloaded function.
1. __imul__(self : rosetta.core.scoring.EMapVector, scalar : float) -> NoneType
*= operator, for performing multiplication of a vector by a scalar
2. __imul__(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector) -> NoneType
*= operator, for performing element-by-element multiplication of two vectors
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.EMapVector) -> NoneType
2. __init__(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector) -> bool
!= operator for comparing two energy maps element by element
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.EMapVector) -> str
- accumulate(...) from builtins.PyCapsule
- accumulate(*args, **kwargs)
Overloaded function.
1. accumulate(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector, l : rosetta.utility.vector1_core_scoring_ScoreType) -> NoneType
accumulate a subset of the positions
2. accumulate(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector, l : rosetta.utility.vector1_core_scoring_ScoreType, wt : float) -> NoneType
accumulate a subset of the positions with a common weight factor
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.EMapVector, rhs : rosetta.core.scoring.EMapVector) -> rosetta.core.scoring.EMapVector
- begin(...) from builtins.PyCapsule
- begin(*args, **kwargs)
Overloaded function.
1. begin(rosetta.core.scoring.EMapVector) -> float
const-iterator to the begining of the vector of energies
2. begin(rosetta.core.scoring.EMapVector) -> float
non-const-iterator to the begining of the vector of energies
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.EMapVector) -> NoneType
Set every value to zero
example(s):
emap.zero()
See also:
EMapVector
EMapVector.get
EMapVector.set
ScoreFunction
create_score_function
- dot(...) from builtins.PyCapsule
- dot(*args, **kwargs)
Overloaded function.
1. dot(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector) -> float
Returns the dot product of this object with EMapVector <src>
: useful for multiplying weights with scores
example(s):
we = scorefxn.weights()
emap.dot(we)
See also:
EMapVector
ScoreFunction
ScoreFunction.weights
create_score_function
2. dot(self : rosetta.core.scoring.EMapVector, src : rosetta.core.scoring.EMapVector, l : rosetta.utility.vector1_core_scoring_ScoreType) -> float
dot product of two EMapVectors
over a subset of the score types
- end(...) from builtins.PyCapsule
- end(*args, **kwargs)
Overloaded function.
1. end(rosetta.core.scoring.EMapVector) -> float
const-iterator to the end of the vector of energies
2. end(rosetta.core.scoring.EMapVector) -> float
non-const-iterator to the end of the vector of energies
- get(...) from builtins.PyCapsule
- get(self : rosetta.core.scoring.EMapVector, st : rosetta.core.scoring.ScoreType) -> float
Returns the value for ScoreType <st>
example(s):
emap.get(fa_sol)
See also:
EMapVector
EMapVector.set
ScoreFunction
create_score_function
- norm_squared(...) from builtins.PyCapsule
- norm_squared(self : rosetta.core.scoring.EMapVector, l : rosetta.utility.vector1_core_scoring_ScoreType) -> float
accumulate the squared values of a subset of the positions
- print(...) from builtins.PyCapsule
- print(rosetta.core.scoring.EMapVector) -> NoneType
print the contents of an emap vector to standard out
- set(...) from builtins.PyCapsule
- set(self : rosetta.core.scoring.EMapVector, st : rosetta.core.scoring.ScoreType, val : float) -> float
Sets the value for ScoreType <st> to <val>
example(s):
emap.set(fa_sol,13.37)
See also:
EMapVector
EMapVector.get
ScoreFunction
create_score_function
- show_nonzero(...) from builtins.PyCapsule
- show_nonzero(rosetta.core.scoring.EMapVector) -> str
convert the non-zero positions of the energy map to a string
- sum(...) from builtins.PyCapsule
- sum(rosetta.core.scoring.EMapVector) -> float
Returns the sum of this vector
example(s):
emap.sum()
See also:
EMapVector
EMapVector.get
EMapVector.set
ScoreFunction
create_score_function
- weighted_string_of(...) from builtins.PyCapsule
- weighted_string_of(self : rosetta.core.scoring.EMapVector, weights : rosetta.core.scoring.EMapVector) -> str
convert the weighted energies in this energy map to a string
for those score types that have non-zero values in the "weights" energy map.
- zero(...) from builtins.PyCapsule
- zero(*args, **kwargs)
Overloaded function.
1. zero(self : rosetta.core.scoring.EMapVector, l : rosetta.utility.vector1_core_scoring_ScoreType) -> NoneType
Zero a subset of the positions, as in calibrating a scale
2. zero(rosetta.core.scoring.EMapVector) -> NoneType
Set every value to zero
example(s):
emap.zero()
See also:
EMapVector
EMapVector.get
EMapVector.set
ScoreFunction
create_score_function
|
class Energies(builtins.object) |
|
Stores total, residue, and residue-pair energies, as well as
residue neighbor information.
Meant to replace fullatom_energies:: namespace.
Stores residue neighbor information as well as cached residue
pair energies in O(N) space using a graph.
Also stores a DomainMap object which is used during scoring
to know which rsd pairs have changed relative orientation and
which residues have changed internally
We distinguish between two kinds of per-residue (1D) energy:
onebody residue energies and twobody residue energies. Onebody
residue energies are things like dunbrack, intrares, Paa, which
depend only on the state of the residue in question. Twobody
residue energies (like the residue atr energy) are summations
of twobody interactions involving a single residue. The onebody
energies can be reused at positions whose internal phi/psi/chi
conformation hasn't changed. Twobody residue energies, on the other
hand must be invalidated if the structure has changed at all. |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.Energies) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.Energies) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.Energies, rhs : rosetta.core.scoring.Energies) -> rosetta.core.scoring.Energies
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.Energies) -> NoneType
kill everything (that nobody forgot about)
- clear_energies(...) from builtins.PyCapsule
- clear_energies(rosetta.core.scoring.Energies) -> NoneType
for debugging -- forget all stored energies, does not change size
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.Energies) -> rosetta.core.scoring.Energies
- context_graph(...) from builtins.PyCapsule
- context_graph(*args, **kwargs)
Overloaded function.
1. context_graph(self : rosetta.core.scoring.Energies, type : rosetta.core.scoring.ContextGraphType) -> core::scoring::ContextGraph
2. context_graph(self : rosetta.core.scoring.Energies, type : rosetta.core.scoring.ContextGraphType) -> core::scoring::ContextGraph
- data(...) from builtins.PyCapsule
- data(*args, **kwargs)
Overloaded function.
1. data(rosetta.core.scoring.Energies) -> rosetta.basic.datacache.BasicDataCache
BasicDataCache indexed by enum in core/scoring/EnergiesCacheableDataType.hh
2. data(rosetta.core.scoring.Energies) -> rosetta.basic.datacache.BasicDataCache
BasicDataCache indexed by enum in core/scoring/EnergiesCacheableDataType.hh
- discard_conformation_domain_map(...) from builtins.PyCapsule
- discard_conformation_domain_map(rosetta.core.scoring.Energies) -> bool
instructs Pose whether the domain map info in the Conformation object should be discarded
- domain_map(...) from builtins.PyCapsule
- domain_map(*args, **kwargs)
Overloaded function.
1. domain_map(self : rosetta.core.scoring.Energies, pos : int) -> int
Return the color assigned to a particular residue (index = pos) as held in the
domain map describing how this residue has moved with respect to the other residues in the
pose.
CAUTION new behavior: domain_map may not return 0 for residues that have undergone internal
degree of freedom changes since the last scoring. Ask the res_moved() method for that information
2. domain_map(rosetta.core.scoring.Energies) -> ObjexxFCL::FArray1D<int>
Read access for the domain map.
- energies_updated(...) from builtins.PyCapsule
- energies_updated(rosetta.core.scoring.Energies) -> bool
Returns true if the score is up-to-date
example(s):
pose.energies().energies_updated()
See also:
Energies
Energies.residue_total_energy
Energies.residue_total_energies
Pose
ScoreFunction
ScoreFunction.show
create_score_function
- energy_graph(...) from builtins.PyCapsule
- energy_graph(*args, **kwargs)
Overloaded function.
1. energy_graph(rosetta.core.scoring.Energies) -> core::scoring::EnergyGraph
Read access to the EnergyGraph.
2. energy_graph(rosetta.core.scoring.Energies) -> core::scoring::EnergyGraph
Write access to the EnergyGraph.
- finalized_energies(...) from builtins.PyCapsule
- finalized_energies(*args, **kwargs)
Overloaded function.
1. finalized_energies(rosetta.core.scoring.Energies) -> rosetta.core.scoring.EMapVector
Read access to the components of the "finalized" energies;
These will include any score component calculated in the finalize
phase of score function evaluation. These energies are copied
between Energies objects, and are not evaluated during the component-
energy update.
2. finalized_energies(rosetta.core.scoring.Energies) -> rosetta.core.scoring.EMapVector
Write access to the components of the "finalized" energies.
This access is intended only for the ScoreFunction.
- get_scorefxn_info(...) from builtins.PyCapsule
- get_scorefxn_info(rosetta.core.scoring.Energies) -> core::scoring::ScoreFunctionInfo
get scorefxn info
- long_range_container(...) from builtins.PyCapsule
- long_range_container(self : rosetta.core.scoring.Energies, : rosetta.core.scoring.methods.LongRangeEnergyType) -> core::scoring::LREnergyContainer
- minimization_graph(...) from builtins.PyCapsule
- minimization_graph(*args, **kwargs)
Overloaded function.
1. minimization_graph(rosetta.core.scoring.Energies) -> core::scoring::MinimizationGraph
2. minimization_graph(rosetta.core.scoring.Energies) -> core::scoring::MinimizationGraph
- nblist(...) from builtins.PyCapsule
- nblist(self : rosetta.core.scoring.Energies, type : rosetta.core.scoring.EnergiesCacheableDataType.Enum) -> core::scoring::NeighborList
- nonconst_long_range_container(...) from builtins.PyCapsule
- nonconst_long_range_container(self : rosetta.core.scoring.Energies, : rosetta.core.scoring.methods.LongRangeEnergyType) -> core::scoring::LREnergyContainer
- onebody_energies(...) from builtins.PyCapsule
- onebody_energies(*args, **kwargs)
Overloaded function.
1. onebody_energies(self : rosetta.core.scoring.Energies, seqpos : int) -> rosetta.core.scoring.EMapVector
Read access to the components of the one-body energies.
2. onebody_energies(self : rosetta.core.scoring.Energies, seqpos : int) -> rosetta.core.scoring.EMapVector
Write access to the components of the one-body energies.
This access is intended only for the ScoreFunction.
- require_context_graph(...) from builtins.PyCapsule
- require_context_graph(self : rosetta.core.scoring.Energies, : rosetta.core.scoring.ContextGraphType) -> NoneType
Allows non-scorefunction components of Rosetta to impose requirements on
the context graphs that this object maintains.
- res_moved(...) from builtins.PyCapsule
- res_moved(self : rosetta.core.scoring.Energies, seqpos : int) -> bool
check if rsd has changed internal conformation, necessitating, recomputation of 1d energies like dun,intra,prob,etc
- reset_nblist(...) from builtins.PyCapsule
- reset_nblist(rosetta.core.scoring.Energies) -> NoneType
- reset_res_moved(...) from builtins.PyCapsule
- reset_res_moved(self : rosetta.core.scoring.Energies, seqpos : int) -> NoneType
- residue_neighbors_updated(...) from builtins.PyCapsule
- residue_neighbors_updated(rosetta.core.scoring.Energies) -> bool
- residue_total_energies(...) from builtins.PyCapsule
- residue_total_energies(self : rosetta.core.scoring.Energies, seqpos : int) -> rosetta.core.scoring.EMapVector
Returns the unweighted total_energies EnergyMap for
Residue <seqpos>
: only evaluated when requested (lazy!), inaccessible during
minimization, EnergyMap is an EMapVector
example(s):
r3 = pose.energies().residue_total_energies(3)
r3[fa_sol]
See also:
Energies
Energies.residue_total_energy
Pose
ScoreFunction
ScoreFunction.show
create_score_function
EMapVector
- residue_total_energy(...) from builtins.PyCapsule
- residue_total_energy(self : rosetta.core.scoring.Energies, seqpos : int) -> float
Returns the weighted total energy of residue <seqpos>
example(s):
pose.energies().residue_total_energy(3)
See also:
Energies
Energies.residue_total_energies
Pose
ScoreFunction
ScoreFunction.show
create_score_function
- same_type_as_me(...) from builtins.PyCapsule
- same_type_as_me(*args, **kwargs)
Overloaded function.
1. same_type_as_me(self : rosetta.core.scoring.Energies, other : rosetta.core.scoring.Energies) -> bool
determine whether my type is the same as another Conformation's
2. same_type_as_me(self : rosetta.core.scoring.Energies, other : rosetta.core.scoring.Energies, recurse : bool) -> bool
determine whether my type is the same as another Conformation's
- scoring(...) from builtins.PyCapsule
- scoring(rosetta.core.scoring.Energies) -> bool
are we in the midst of a scoring calculation?
- scoring_begin(...) from builtins.PyCapsule
- scoring_begin(self : rosetta.core.scoring.Energies, sfxn : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
Notification of the start of a scoring calculation.
- scoring_end(...) from builtins.PyCapsule
- scoring_end(self : rosetta.core.scoring.Energies, scorefxn : rosetta.core.scoring.ScoreFunction) -> NoneType
signal from the scorefxn that scoring is over
- set_long_range_container(...) from builtins.PyCapsule
- set_long_range_container(self : rosetta.core.scoring.Energies, : rosetta.core.scoring.methods.LongRangeEnergyType, : core::scoring::LREnergyContainer) -> NoneType
- set_minimization_graph(...) from builtins.PyCapsule
- set_minimization_graph(self : rosetta.core.scoring.Energies, : core::scoring::MinimizationGraph) -> NoneType
- set_nblist(...) from builtins.PyCapsule
- set_nblist(self : rosetta.core.scoring.Energies, type : rosetta.core.scoring.EnergiesCacheableDataType.Enum, nblist_in : core::scoring::NeighborList) -> NoneType
- set_owner(...) from builtins.PyCapsule
- set_owner(self : rosetta.core.scoring.Energies, owner : rosetta.core.pose.Pose) -> NoneType
Pose must claim its Energies object; this should happen once,
at the time the Pose is allocated. Future copying of the Energies object
will not change ownership. The purpose of ownership is to allow lazy context-graph
creation. When context graphs are requested that have not been created, they
must be created and their edges must be updated to represent the current conformation
of the pose.
- set_use_nblist(...) from builtins.PyCapsule
- set_use_nblist(self : rosetta.core.scoring.Energies, pose : rosetta.core.pose.Pose, domain_map_in : ObjexxFCL::FArray1D<int>, use_nblist_auto_update : bool) -> NoneType
- show(...) from builtins.PyCapsule
- show(*args, **kwargs)
Overloaded function.
1. show(rosetta.core.scoring.Energies) -> NoneType
2. show(self : rosetta.core.scoring.Energies, res : int) -> NoneType
Shows the energy information of residue <seqpos>
: wrapper function of energies.show(Size) for Pyrosetta
example(s):
pose.energies().show(3)
See also:
Energies
Energies.residue_total_energies
Energies.residue_total_energy
Pose
ScoreFunction
ScoreFunction.show
create_score_function
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.Energies) -> int
Returns the number of held residue energies
example(s):
r3 = pose.energies().residue_total_energies(3)
r3[fa_sol]
See also:
Energies
Energies.residue_total_energies
Energies.residue_total_energy
Pose
ScoreFunction
ScoreFunction.show
create_score_function
- structure_has_moved(...) from builtins.PyCapsule
- structure_has_moved(self : rosetta.core.scoring.Energies, nres : int) -> NoneType
called (eg by pose) to notify us of a change to the structure
Triggers clearing of the total energies and the twobody rsd energies
PHIL -- should also mark the neighbor links as invalid somehow...
Called by pose when someone tries to access us, if the Conformation
indicates that the structure has moved since the last score evaluation
const b/c called inside const access methods
- tenA_neighbor_graph(...) from builtins.PyCapsule
- tenA_neighbor_graph(*args, **kwargs)
Overloaded function.
1. tenA_neighbor_graph(rosetta.core.scoring.Energies) -> core::scoring::TenANeighborGraph
get the graph encoding # neighbors within 10 Angstroms
If the graph has not been requested up until this point, then it will
be instantiated and filled. If the pose has changed size since the last
score function evaluation (or if the pose has never been scored) this
function will exit.
2. tenA_neighbor_graph(rosetta.core.scoring.Energies) -> core::scoring::TenANeighborGraph
Write access to the graph encoding # neighbors within 10 Angstroms
If the graph has not been requested up until this point, then it will
be instantiated and filled. If the pose has changed size since the last
score function evaluation (or if the pose has never been scored) this
function will exit.
- total_energies(...) from builtins.PyCapsule
- total_energies(*args, **kwargs)
Overloaded function.
1. total_energies(rosetta.core.scoring.Energies) -> rosetta.core.scoring.EMapVector
Returns the total_energies EnergyMap after first computing the
component energies if they are not up-to-date
2. total_energies(rosetta.core.scoring.Energies) -> rosetta.core.scoring.EMapVector
Returns a non-const reference to the total_energies EnergyMap
so that external sources may append additional information to the Energies
object. This is primarily useful for outputting score data with structures
when those terms are not part of the energy function.
This function will update the component energies if they are not up-to-date.
- total_energy(...) from builtins.PyCapsule
- total_energy(*args, **kwargs)
Overloaded function.
1. total_energy(rosetta.core.scoring.Energies) -> float
Returns the total score
example(s):
pose.energies().total_energy()
See also:
Energies
Energies.residue_total_energy
Energies.residue_total_energies
Pose
ScoreFunction
ScoreFunction.show
create_score_function
2. total_energy(rosetta.core.scoring.Energies) -> float
- twelveA_neighbor_graph(...) from builtins.PyCapsule
- twelveA_neighbor_graph(*args, **kwargs)
Overloaded function.
1. twelveA_neighbor_graph(rosetta.core.scoring.Energies) -> core::scoring::TwelveANeighborGraph
get the graph encoding # neighbors within 12 Angstroms
2. twelveA_neighbor_graph(rosetta.core.scoring.Energies) -> core::scoring::TwelveANeighborGraph
- update_residue_neighbors(...) from builtins.PyCapsule
- update_residue_neighbors(self : rosetta.core.scoring.Energies, domain_map_in : ObjexxFCL::FArray1D<int>, pose : rosetta.core.pose.Pose) -> NoneType
update the residue neighbors
- use_nblist(...) from builtins.PyCapsule
- use_nblist(rosetta.core.scoring.Energies) -> bool
- use_nblist_auto_update(...) from builtins.PyCapsule
- use_nblist_auto_update(rosetta.core.scoring.Energies) -> bool
- use_nblist_of_type(...) from builtins.PyCapsule
- use_nblist_of_type(self : rosetta.core.scoring.Energies, type : rosetta.core.scoring.EnergiesCacheableDataType.Enum) -> bool
- weights(...) from builtins.PyCapsule
- weights(*args, **kwargs)
Overloaded function.
1. weights(rosetta.core.scoring.Energies) -> rosetta.core.scoring.EMapVector
Returns an EnergyMap of the ScoreFunction weights from the last
scoring
example(s):
we = pose.energies().weights()
we[fa_atr]
See also:
Energies
Energies.residue_total_energies
Energies.residue_total_energy
Pose
ScoreFunction
ScoreFunction.show
create_score_function
EMapVector
2. weights(self : rosetta.core.scoring.Energies, new_weights : rosetta.core.scoring.EMapVector) -> NoneType
Setter for the weights in this Energies object.
|
class EnergyEdge(rosetta.core.graph.Edge) |
|
Class EnergyEdge holds scores for pair interactions for short-ranged energy
functions. It also records whether or not it has been scored -- when an
edge is added to the graph, it sets "energies_computed_" as false, and the
ScoreFunction class marks edges as having their energies computed once it
computes them. |
|
- Method resolution order:
- EnergyEdge
- rosetta.core.graph.Edge
- builtins.object
Methods defined here:
- __getitem__(...) from builtins.PyCapsule
- __getitem__(self : rosetta.core.scoring.EnergyEdge, st : rosetta.core.scoring.ScoreType) -> float
Read the value stored on this edge for a particular score type.
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : handle, owner : core::scoring::EnergyGraph, n1 : int, n2 : int) -> NoneType
2. __init__(self : handle, owner : core::scoring::EnergyGraph, example_edge : rosetta.core.scoring.EnergyEdge) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_to_energy_map(...) from builtins.PyCapsule
- add_to_energy_map(*args, **kwargs)
Overloaded function.
1. add_to_energy_map(self : rosetta.core.scoring.EnergyEdge, emap : rosetta.core.scoring.EMapVector) -> NoneType
Add the non-zero elements into the energy map
2. add_to_energy_map(self : rosetta.core.scoring.EnergyEdge, emap : rosetta.core.scoring.EMapVector, subset : rosetta.utility.vector1_core_scoring_ScoreType) -> NoneType
Add the non-zero elements into the energy map
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.EnergyEdge, source : rosetta.core.graph.Edge) -> NoneType
Copy the data held on the example edge, source.
The source edge must be castable to class EnergyEdge.
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.EnergyEdge) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.EnergyEdge) -> int
- dot(...) from builtins.PyCapsule
- dot(self : rosetta.core.scoring.EnergyEdge, weights : rosetta.core.scoring.EMapVector) -> float
Compute the weighted energy for the components stored on this edge
- energies_not_yet_computed(...) from builtins.PyCapsule
- energies_not_yet_computed(rosetta.core.scoring.EnergyEdge) -> bool
- fill_energy_map(...) from builtins.PyCapsule
- fill_energy_map(rosetta.core.scoring.EnergyEdge) -> rosetta.core.scoring.EMapVector
Load an energy map with the non-zero
- mark_energies_computed(...) from builtins.PyCapsule
- mark_energies_computed(rosetta.core.scoring.EnergyEdge) -> NoneType
- mark_energies_uncomputed(...) from builtins.PyCapsule
- mark_energies_uncomputed(rosetta.core.scoring.EnergyEdge) -> NoneType
- square_distance(...) from builtins.PyCapsule
- square_distance(*args, **kwargs)
Overloaded function.
1. square_distance(rosetta.core.scoring.EnergyEdge) -> float
2. square_distance(self : rosetta.core.scoring.EnergyEdge, dsqr : float) -> NoneType
- store_active_energies(...) from builtins.PyCapsule
- store_active_energies(*args, **kwargs)
Overloaded function.
1. store_active_energies(self : rosetta.core.scoring.EnergyEdge, emap : rosetta.core.scoring.EMapVector) -> NoneType
Store the energies held in the input emap on this edge; only
those ScoreTypes which are active are stored.
2. store_active_energies(self : rosetta.core.scoring.EnergyEdge, emap : rosetta.core.scoring.EMapVector, subset : rosetta.utility.vector1_core_scoring_ScoreType) -> NoneType
Store the intersection of the energies held in the input emap on this edge:
The intersection is between the set of active ScoreTypes and the ScoreTypes given
in the input "subset" list. subset need not be sorted.
Methods inherited from rosetta.core.graph.Edge:
- get_first_node_ind(...) from builtins.PyCapsule
- get_first_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the lower node
- get_other_ind(...) from builtins.PyCapsule
- get_other_ind(self : rosetta.core.graph.Edge, node_index : int) -> int
returns the index of the one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_other_node(...) from builtins.PyCapsule
- get_other_node(*args, **kwargs)
Overloaded function.
1. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
2. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a non-const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_second_node_ind(...) from builtins.PyCapsule
- get_second_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the upper node
- is_loop(...) from builtins.PyCapsule
- is_loop(rosetta.core.graph.Edge) -> bool
Is this edge a loop? In Pseudographs, loop edges are incident twice on a single vertex.
- same_edge(...) from builtins.PyCapsule
- same_edge(self : rosetta.core.graph.Edge, node1 : int, node2 : int) -> bool
Is this the same edge as another edge (node1,node2)? Note:
this graph does not work for multi-graphs. Edges must be unique.
- set_pos_in_owners_list(...) from builtins.PyCapsule
- set_pos_in_owners_list(self : rosetta.core.graph.Edge, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
called only by class Graph, this function gives the Edge the data it needs
to later delete itself from its owner's edge list in constant time.
|
class EnergyGraph(rosetta.core.graph.Graph) |
|
Class to hold the component energies between pairs of residues.
Each node represents a residue in its corresponding structure.
Each edge in the graph holds a two-body energy map representing the
unweighted components of the energy function for those terms with non-zero
weight. The EnergyGraph may be accessed from the pose's Energies object,
but at a price of an extra score evaluation. This second score evaluation
may be avoided if you use the ScoreFunction::score_components( pose ) method. |
|
- Method resolution order:
- EnergyGraph
- rosetta.core.graph.Graph
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : handle, num_nodes : int) -> NoneType
2. __init__(handle) -> NoneType
3. __init__(handle, rosetta.core.scoring.EnergyGraph) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- active_2b_score_types(...) from builtins.PyCapsule
- active_2b_score_types(rosetta.core.scoring.EnergyGraph) -> rosetta.utility.vector1_core_scoring_ScoreType
- active_score_types(...) from builtins.PyCapsule
- active_score_types(self : rosetta.core.scoring.EnergyGraph, active : rosetta.utility.vector1_core_scoring_ScoreType) -> bool
Set the active score types, and return true if the new score types
are the same as the old score types and the graph state is still good.
Returns false if the score types have changed, indicating that the graph
has dropped all of its edges;
- add_energy_edge(...) from builtins.PyCapsule
- add_energy_edge(self : rosetta.core.scoring.EnergyGraph, index1 : int, index2 : int, dsq : float) -> NoneType
Add an energy edge to the graph and store the square distance
- array_pool(...) from builtins.PyCapsule
- array_pool(rosetta.core.scoring.EnergyGraph) -> rosetta.core.graph.ArrayPool_double_t
Give non-const access to the array pool -- this function should only
be called by class EnergyEdge. I wish C++ let me declare this function private
and that EnergyEdge could be a "friend" of this function.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.EnergyGraph, rhs : rosetta.core.scoring.EnergyGraph) -> rosetta.core.scoring.EnergyGraph
- deallocate_arraypoolelement(...) from builtins.PyCapsule
- deallocate_arraypoolelement(self : rosetta.core.scoring.EnergyGraph, element : rosetta.core.graph.ArrayPoolElement_double_t) -> NoneType
As an edge is deleted from the graph, it must reliquish hold over its
array-pool element so that the element may be reused by new edges.
- delete_edge(...) from builtins.PyCapsule
- delete_edge(self : rosetta.core.scoring.EnergyGraph, edge : rosetta.core.graph.Edge) -> NoneType
- find_energy_edge(...) from builtins.PyCapsule
- find_energy_edge(*args, **kwargs)
Overloaded function.
1. find_energy_edge(self : rosetta.core.scoring.EnergyGraph, n1 : int, n2 : int) -> rosetta.core.scoring.EnergyEdge
2. find_energy_edge(self : rosetta.core.scoring.EnergyGraph, n1 : int, n2 : int) -> rosetta.core.scoring.EnergyEdge
- get_energy_node(...) from builtins.PyCapsule
- get_energy_node(*args, **kwargs)
Overloaded function.
1. get_energy_node(self : rosetta.core.scoring.EnergyGraph, index : int) -> rosetta.core.scoring.EnergyNode
Add an energy edge to the graph and set the energies
for the non-zero-weighted components of the input emap.
void
add_energy_edge( Size index1, Size index2, EnergyMap const & emap );
2. get_energy_node(self : rosetta.core.scoring.EnergyGraph, index : int) -> rosetta.core.scoring.EnergyNode
- n_active_score_types(...) from builtins.PyCapsule
- n_active_score_types(rosetta.core.scoring.EnergyGraph) -> int
- score_type_2_active(...) from builtins.PyCapsule
- score_type_2_active(rosetta.core.scoring.EnergyGraph) -> rosetta.utility.vector1_int
Methods inherited from rosetta.core.graph.Graph:
- add_edge(...) from builtins.PyCapsule
- add_edge(*args, **kwargs)
Overloaded function.
1. add_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
add an edge between two vertices. Invokes "create_edge" from the derived class.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
2. add_edge(self : rosetta.core.graph.Graph, example_edge : rosetta.core.graph.Edge) -> rosetta.core.graph.Edge
add an edge to this graph copying the data from an edge in another graph.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
- all_pairs_shortest_paths(...) from builtins.PyCapsule
- all_pairs_shortest_paths(rosetta.core.graph.Graph) -> ObjexxFCL::FArray2D<int>
O(V^3). Computes all pairs shortest paths using Warshall's algorithm
and writes all the path distances to the two-dimensional table.
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- copy_connectivity(...) from builtins.PyCapsule
- copy_connectivity(self : rosetta.core.graph.Graph, source : rosetta.core.graph.Graph) -> NoneType
copy the edge connectivity from a source graph with a potentially
unknown type.
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Graph) -> NoneType
delete all the edges present in the graph
- drop_all_edges_for_node(...) from builtins.PyCapsule
- drop_all_edges_for_node(self : rosetta.core.graph.Graph, node : int) -> NoneType
delete all the edges for a single vertex in the graph
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
2. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a const pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
- focused_edge(...) from builtins.PyCapsule
- focused_edge(*args, **kwargs)
Overloaded function.
1. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a pointer to the focused edge
2. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a const-pointer to the focused edge
- getTotalMemoryUsage(...) from builtins.PyCapsule
- getTotalMemoryUsage(rosetta.core.graph.Graph) -> int
returns a count of all the memory used by every vertex and edge in a graph
by invoking the polymorphic count_static_memory and count_dynamic_memory of each
(possibly derived) node and edge object as well as for the (possibly derived) graph
class.
- get_edge_exists(...) from builtins.PyCapsule
- get_edge_exists(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> bool
is an edge already present in the graph? O(V) worst case. O(1) iff all vertices have O(1) edges
- get_node(...) from builtins.PyCapsule
- get_node(*args, **kwargs)
Overloaded function.
1. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
2. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
self pointers
2. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Graph) -> int
- num_nodes(...) from builtins.PyCapsule
- num_nodes(rosetta.core.graph.Graph) -> int
the number of nodes in the graph
- print_vertices(...) from builtins.PyCapsule
- print_vertices(rosetta.core.graph.Graph) -> NoneType
send summary information to the screen for all vertices in the graph
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.graph.Graph, num_nodes : int) -> NoneType
set the number of nodes in the graph -- deletes any existing edges in the graph
|
class EnergyNode(rosetta.core.graph.Node) |
|
Class EnergyNode holds the result of a domainmap update from the
Conformation object held by a pose; if the internal degrees of freedom
for a residue (corresponding to a node in this graph) have changed
(and are marked with color "0" in the domainmap), then the EnergyNode
object will hold that information for the ScoringFunction to retrieve |
|
- Method resolution order:
- EnergyNode
- rosetta.core.graph.Node
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, owner : rosetta.core.graph.Graph, index : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.EnergyNode, source : rosetta.core.graph.Node) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.EnergyNode) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.EnergyNode) -> int
- moved(...) from builtins.PyCapsule
- moved(*args, **kwargs)
Overloaded function.
1. moved(rosetta.core.scoring.EnergyNode) -> bool
2. moved(self : rosetta.core.scoring.EnergyNode, : bool) -> NoneType
- print(...) from builtins.PyCapsule
- print(rosetta.core.scoring.EnergyNode) -> NoneType
Methods inherited from rosetta.core.graph.Node:
- add_edge(...) from builtins.PyCapsule
- add_edge(self : rosetta.core.graph.Node, edge_ptr : core::graph::Edge, : rosetta.core.graph.EdgeListIterator) -> NoneType
adds edge pointer to edge list; returns an iterator to the new
list element
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its edge list
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its edge list
- const_lower_edge_list_begin(...) from builtins.PyCapsule
- const_lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its lower-edge list
- const_lower_edge_list_end(...) from builtins.PyCapsule
- const_lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its lower-edge list
- const_upper_edge_list_begin(...) from builtins.PyCapsule
- const_upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its upper-edge list
- const_upper_edge_list_end(...) from builtins.PyCapsule
- const_upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its upper-edge list
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Node) -> NoneType
deletes all edges incident upon this node
- drop_edge(...) from builtins.PyCapsule
- drop_edge(self : rosetta.core.graph.Node, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
removes an edge iterator from the node's edge list. Only called by Edge class.
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its edge list
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its edge list
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
a "slow" (linear) search for an edge.
2. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
- get_node_index(...) from builtins.PyCapsule
- get_node_index(rosetta.core.graph.Node) -> int
the index for this node
- get_num_edges_to_larger_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_larger_indexed_nodes(rosetta.core.graph.Node) -> int
the number of upper neighbors -- which "self" neighborness is counted if a loop edge
is present
- get_num_edges_to_smaller_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_smaller_indexed_nodes(rosetta.core.graph.Node) -> int
the number of lower neighbors
- loop_incident(...) from builtins.PyCapsule
- loop_incident(rosetta.core.graph.Node) -> bool
NOTE TO SELF: remove loop support
- lower_edge_list_begin(...) from builtins.PyCapsule
- lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its lower-edge list
- lower_edge_list_end(...) from builtins.PyCapsule
- lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its lower-edge list
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Node) -> int
the number of edges incident on this node, which may include a loop edge
- num_neighbors_counting_self(...) from builtins.PyCapsule
- num_neighbors_counting_self(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as a neighbor.
- num_neighbors_counting_self_static(...) from builtins.PyCapsule
- num_neighbors_counting_self_static(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as neighbor. Defaults to
num_neighbors_counting_self() but can be set to other values as well.
Useful in calculation of symmetrical structures.
- set_num_neighbors_counting_self_static(...) from builtins.PyCapsule
- set_num_neighbors_counting_self_static(self : rosetta.core.graph.Node, neighbor : int) -> NoneType
manually change the number of neighbors for a Node. Used
for symmetry scoring
- upper_edge_list_begin(...) from builtins.PyCapsule
- upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its upper-edge list
- upper_edge_list_end(...) from builtins.PyCapsule
- upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its upper-edge list
|
class EnvPairPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.EnvPairPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.EnvPairPotential, : rosetta.core.scoring.EnvPairPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- cenlist_from_pose(...) from builtins.PyCapsule
- cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
- compute_centroid_environment(...) from builtins.PyCapsule
- compute_centroid_environment(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_env_and_cbeta_scores(...) from builtins.PyCapsule
- evaluate_env_and_cbeta_scores(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, env_score : float, cb_score6 : float, cb_score12 : float) -> NoneType
- evaluate_pair_and_cenpack_score(...) from builtins.PyCapsule
- evaluate_pair_and_cenpack_score(self : rosetta.core.scoring.EnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, pair_contribution : float, cenpack_contribution : float) -> NoneType
- finalize(...) from builtins.PyCapsule
- finalize(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- nonconst_cenlist_from_pose(...) from builtins.PyCapsule
- nonconst_cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
|
class FACTSPoseInfo(rosetta.basic.datacache.CacheableData) |
|
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- FACTSPoseInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.FACTSPoseInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.FACTSPoseInfo, : rosetta.core.scoring.FACTSPoseInfo) -> rosetta.core.scoring.FACTSPoseInfo
- being_packed(...) from builtins.PyCapsule
- being_packed(self : rosetta.core.scoring.FACTSPoseInfo, seqpos : int) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.FACTSPoseInfo) -> rosetta.basic.datacache.CacheableData
- context_derivative_empty(...) from builtins.PyCapsule
- context_derivative_empty(rosetta.core.scoring.FACTSPoseInfo) -> bool
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.FACTSPoseInfo, pose : rosetta.core.pose.Pose, rsdtypemap : rosetta.std.map_const_core_chemical_ResidueType_*_std_shared_ptr_const_core_scoring_FACTSRsdTypeInfo_t) -> NoneType
- is_changed(...) from builtins.PyCapsule
- is_changed(self : rosetta.core.scoring.FACTSPoseInfo, pose : rosetta.core.pose.Pose) -> bool
- placeholder_info(...) from builtins.PyCapsule
- placeholder_info(self : rosetta.core.scoring.FACTSPoseInfo, seqpos : int) -> rosetta.core.scoring.FACTSResidueInfo
- placeholder_residue(...) from builtins.PyCapsule
- placeholder_residue(self : rosetta.core.scoring.FACTSPoseInfo, seqpos : int) -> rosetta.core.conformation.Residue
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.FACTSPoseInfo, i : int) -> rosetta.core.scoring.FACTSResidueInfo
2. residue_info(self : rosetta.core.scoring.FACTSPoseInfo, i : int) -> rosetta.core.scoring.FACTSResidueInfo
- set_placeholder(...) from builtins.PyCapsule
- set_placeholder(self : rosetta.core.scoring.FACTSPoseInfo, i : int, rsd : rosetta.core.conformation.Residue, info : rosetta.core.scoring.FACTSResidueInfo) -> NoneType
- set_repack_list(...) from builtins.PyCapsule
- set_repack_list(self : rosetta.core.scoring.FACTSPoseInfo, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.FACTSPoseInfo) -> int
- update_enumeration_shell(...) from builtins.PyCapsule
- update_enumeration_shell(*args, **kwargs)
Overloaded function.
1. update_enumeration_shell(self : rosetta.core.scoring.FACTSPoseInfo, pose : rosetta.core.pose.Pose) -> NoneType
2. update_enumeration_shell(self : rosetta.core.scoring.FACTSPoseInfo, pose : rosetta.core.pose.Pose, enumerate_second_shell : bool) -> NoneType
Data descriptors defined here:
- being_packed_
- context_derivative_empty_
- placeholder_info_
- placeholder_residue_
- residue_info_
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class FACTSPotential(builtins.object) |
|
*********************************************************************************************** |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.FACTSPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.FACTSPotential, : rosetta.core.scoring.FACTSPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.FACTSPotential, : rosetta.core.scoring.FACTSPotential) -> rosetta.core.scoring.FACTSPotential
- eval_atom_nonpolar_derivative(...) from builtins.PyCapsule
- eval_atom_nonpolar_derivative(self : rosetta.core.scoring.FACTSPotential, id : rosetta.core.id.AtomID, weight : float, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, : bool, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_atom_polar_derivative(...) from builtins.PyCapsule
- eval_atom_polar_derivative(self : rosetta.core.scoring.FACTSPotential, id : rosetta.core.id.AtomID, weight_elec : float, weight_solv : float, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, : bool, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- evaluate_nonpolar_energy(...) from builtins.PyCapsule
- evaluate_nonpolar_energy(self : rosetta.core.scoring.FACTSPotential, rsd1 : rosetta.core.conformation.Residue, facts1 : rosetta.core.scoring.FACTSResidueInfo, rsd2 : rosetta.core.conformation.Residue) -> float
- evaluate_polar_energy(...) from builtins.PyCapsule
- evaluate_polar_energy(self : rosetta.core.scoring.FACTSPotential, rsd1 : rosetta.core.conformation.Residue, facts1 : rosetta.core.scoring.FACTSResidueInfo, rsd2 : rosetta.core.conformation.Residue, E_elec : float, E_solv_self : float, E_solv_pair : float) -> NoneType
- evaluate_polar_otf_energy(...) from builtins.PyCapsule
- evaluate_polar_otf_energy(self : rosetta.core.scoring.FACTSPotential, rsd1 : rosetta.core.conformation.Residue, facts1 : rosetta.core.scoring.FACTSResidueInfo, rsd2 : rosetta.core.conformation.Residue, facts2 : rosetta.core.scoring.FACTSResidueInfo, E_elec : float, E_solv_self : float, E_solv_pair : float) -> NoneType
- get_rotamers_born_radii(...) from builtins.PyCapsule
- get_rotamers_born_radii(self : rosetta.core.scoring.FACTSPotential, pose : rosetta.core.pose.Pose, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- get_single_rotamer_born_radii(...) from builtins.PyCapsule
- get_single_rotamer_born_radii(self : rosetta.core.scoring.FACTSPotential, rsd1 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, facts_info : rosetta.core.scoring.FACTSPoseInfo, facts1 : rosetta.core.scoring.FACTSResidueInfo) -> NoneType
- set_default(...) from builtins.PyCapsule
- set_default(rosetta.core.scoring.FACTSPotential) -> NoneType
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.FACTSPotential, pose : rosetta.core.pose.Pose) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.FACTSPotential, pose : rosetta.core.pose.Pose, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.FACTSPotential, pose : rosetta.core.pose.Pose, packing : bool) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.FACTSPotential, pose : rosetta.core.pose.Pose, seqpos : int) -> NoneType
|
class FACTSResidueInfo(builtins.object) |
|
*********************************************************************************************** |
|
Methods defined here:
- Ai(...) from builtins.PyCapsule
- Ai(*args, **kwargs)
Overloaded function.
1. Ai(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
2. Ai(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.utility.vector1_double
- BR(...) from builtins.PyCapsule
- BR(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- Bi(...) from builtins.PyCapsule
- Bi(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- Ci(...) from builtins.PyCapsule
- Ci(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- Di(...) from builtins.PyCapsule
- Di(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- E_elec(...) from builtins.PyCapsule
- E_elec(self : rosetta.core.scoring.FACTSResidueInfo, res : int) -> float
- E_solv(...) from builtins.PyCapsule
- E_solv(self : rosetta.core.scoring.FACTSResidueInfo, res : int) -> float
- E_solv_pair(...) from builtins.PyCapsule
- E_solv_pair(self : rosetta.core.scoring.FACTSResidueInfo, res : int) -> float
- E_solv_self(...) from builtins.PyCapsule
- E_solv_self(self : rosetta.core.scoring.FACTSResidueInfo, res : int) -> float
- Ei(...) from builtins.PyCapsule
- Ei(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.FACTSResidueInfo) -> NoneType
2. __init__(rosetta.core.scoring.FACTSResidueInfo, rosetta.core.conformation.Residue, rosetta.core.scoring.FACTSRsdTypeInfo) -> NoneType
doc
3. __init__(self : rosetta.core.scoring.FACTSResidueInfo, rsd : rosetta.core.conformation.Residue, restypeinfo : rosetta.core.scoring.FACTSRsdTypeInfo, is_rotamer : bool) -> NoneType
4. __init__(self : rosetta.core.scoring.FACTSResidueInfo, : rosetta.core.scoring.FACTSResidueInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.FACTSResidueInfo, : rosetta.core.scoring.FACTSResidueInfo) -> rosetta.core.scoring.FACTSResidueInfo
- changed(...) from builtins.PyCapsule
- changed(rosetta.core.scoring.FACTSResidueInfo) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.core.scoring.FACTSResidueInfo
- dBR_dG(...) from builtins.PyCapsule
- dBR_dG(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dB_dBdnmtr(...) from builtins.PyCapsule
- dB_dBdnmtr(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dB_dBnmtr(...) from builtins.PyCapsule
- dB_dBnmtr(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dG_dCi(...) from builtins.PyCapsule
- dG_dCi(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dSA_dDi(...) from builtins.PyCapsule
- dSA_dDi(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dnmtr(...) from builtins.PyCapsule
- dnmtr(*args, **kwargs)
Overloaded function.
1. dnmtr(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.utility.vector1_double
2. dnmtr(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- dsolv_dBR(...) from builtins.PyCapsule
- dsolv_dBR(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- elecF2(...) from builtins.PyCapsule
- elecF2(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- enumeration_shell(...) from builtins.PyCapsule
- enumeration_shell(rosetta.core.scoring.FACTSResidueInfo) -> bool
- esolvE(...) from builtins.PyCapsule
- esolvE(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- flag_for_calculation(...) from builtins.PyCapsule
- flag_for_calculation(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> bool
- initialize(...) from builtins.PyCapsule
- initialize(*args, **kwargs)
Overloaded function.
1. initialize(self : rosetta.core.scoring.FACTSResidueInfo, rsd : rosetta.core.conformation.Residue, restypeinfo : rosetta.core.scoring.FACTSRsdTypeInfo) -> NoneType
2. initialize(self : rosetta.core.scoring.FACTSResidueInfo, rsd : rosetta.core.conformation.Residue, restypeinfo : rosetta.core.scoring.FACTSRsdTypeInfo, is_rotamer : bool) -> NoneType
- natoms(...) from builtins.PyCapsule
- natoms(rosetta.core.scoring.FACTSResidueInfo) -> int
- nmtr(...) from builtins.PyCapsule
- nmtr(*args, **kwargs)
Overloaded function.
1. nmtr(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
2. nmtr(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- refresh_energy_cache(...) from builtins.PyCapsule
- refresh_energy_cache(self : rosetta.core.scoring.FACTSResidueInfo, nres : int) -> NoneType
- restypeinfo(...) from builtins.PyCapsule
- restypeinfo(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.core.scoring.FACTSRsdTypeInfo
- sasa(...) from builtins.PyCapsule
- sasa(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> float
- sasaF2(...) from builtins.PyCapsule
- sasaF2(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- set_changed(...) from builtins.PyCapsule
- set_changed(self : rosetta.core.scoring.FACTSResidueInfo, value : bool) -> NoneType
- set_enumeration_shell(...) from builtins.PyCapsule
- set_enumeration_shell(self : rosetta.core.scoring.FACTSResidueInfo, value : bool) -> NoneType
- solvF2BR(...) from builtins.PyCapsule
- solvF2BR(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- solvF2d(...) from builtins.PyCapsule
- solvF2d(self : rosetta.core.scoring.FACTSResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- store_xyz(...) from builtins.PyCapsule
- store_xyz(self : rosetta.core.scoring.FACTSResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
- xyz(...) from builtins.PyCapsule
- xyz(rosetta.core.scoring.FACTSResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
Data descriptors defined here:
- Ai_
- BR_
- Bi_
- Ci_
- Di_
- E_elec_
- E_solv_
- E_solv_pair_
- E_solv_self_
- Ei_
- changed_
- dBR_dG_
- dB_dBdnmtr_
- dB_dBnmtr_
- dG_dCi_
- dSA_dDi_
- dnmtr_
- dsolv_dBR_
- elecF2_
- enumeration_shell_
- esolvE_
- flag_for_calculation_
- natoms_
- nmtr_
- sasaF2_
- sasa_
- solvF2BR_
- solvF2d_
- xyz_
|
class FACTSRotamerSetInfo(rosetta.basic.datacache.CacheableData) |
|
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- FACTSRotamerSetInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.FACTSRotamerSetInfo) -> NoneType
2. __init__(self : handle, rotamer_set : rosetta.core.conformation.RotamerSetBase, rsdtypemap : rosetta.std.map_const_core_chemical_ResidueType_*_std_shared_ptr_const_core_scoring_FACTSRsdTypeInfo_t) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.FACTSRotamerSetInfo, : rosetta.core.scoring.FACTSRotamerSetInfo) -> rosetta.core.scoring.FACTSRotamerSetInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.FACTSRotamerSetInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.FACTSRotamerSetInfo, rotamer_set : rosetta.core.conformation.RotamerSetBase, rsdtypemap : rosetta.std.map_const_core_chemical_ResidueType_*_std_shared_ptr_const_core_scoring_FACTSRsdTypeInfo_t) -> NoneType
dont forget to 0 the born_radii
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.FACTSRotamerSetInfo, i : int) -> rosetta.core.scoring.FACTSResidueInfo
2. residue_info(self : rosetta.core.scoring.FACTSRotamerSetInfo, i : int) -> rosetta.core.scoring.FACTSResidueInfo
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.FACTSRotamerSetInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class FACTSRsdTypeInfo(builtins.object) |
|
*********************************************************************************************** |
|
Methods defined here:
- COradius2(...) from builtins.PyCapsule
- COradius2(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.FACTSRsdTypeInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- a0(...) from builtins.PyCapsule
- a0(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- a1(...) from builtins.PyCapsule
- a1(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- a2(...) from builtins.PyCapsule
- a2(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- a3(...) from builtins.PyCapsule
- a3(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- alpha(...) from builtins.PyCapsule
- alpha(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.FACTSRsdTypeInfo, : rosetta.core.scoring.FACTSRsdTypeInfo) -> rosetta.core.scoring.FACTSRsdTypeInfo
- b1(...) from builtins.PyCapsule
- b1(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- b2(...) from builtins.PyCapsule
- b2(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- c0(...) from builtins.PyCapsule
- c0(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- c1(...) from builtins.PyCapsule
- c1(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- c2(...) from builtins.PyCapsule
- c2(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- c3(...) from builtins.PyCapsule
- c3(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- charged(...) from builtins.PyCapsule
- charged(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> bool
- create_info(...) from builtins.PyCapsule
- create_info(self : rosetta.core.scoring.FACTSRsdTypeInfo, rsd : rosetta.core.chemical.ResidueType) -> NoneType
- d1(...) from builtins.PyCapsule
- d1(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- d2(...) from builtins.PyCapsule
- d2(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- intra_elec_scale(...) from builtins.PyCapsule
- intra_elec_scale(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm1 : int, atm2 : int) -> float
- intra_solv_scale(...) from builtins.PyCapsule
- intra_solv_scale(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm1 : int, atm2 : int) -> float
- is_chargedH(...) from builtins.PyCapsule
- is_chargedH(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm1 : int) -> bool
- is_freedof(...) from builtins.PyCapsule
- is_freedof(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm1 : int) -> bool
- natoms(...) from builtins.PyCapsule
- natoms(rosetta.core.scoring.FACTSRsdTypeInfo) -> int
- not_using(...) from builtins.PyCapsule
- not_using(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> bool
- q(...) from builtins.PyCapsule
- q(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
- volume(...) from builtins.PyCapsule
- volume(self : rosetta.core.scoring.FACTSRsdTypeInfo, atm : int) -> float
|
class GenBornPoseInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- GenBornPoseInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.GenBornPoseInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.GenBornPoseInfo, : rosetta.core.scoring.GenBornPoseInfo) -> rosetta.core.scoring.GenBornPoseInfo
- being_packed(...) from builtins.PyCapsule
- being_packed(self : rosetta.core.scoring.GenBornPoseInfo, seqpos : int) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.GenBornPoseInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.GenBornPoseInfo, pose : rosetta.core.pose.Pose) -> NoneType
- placeholder_info(...) from builtins.PyCapsule
- placeholder_info(self : rosetta.core.scoring.GenBornPoseInfo, seqpos : int) -> rosetta.core.scoring.GenBornResidueInfo
- placeholder_residue(...) from builtins.PyCapsule
- placeholder_residue(self : rosetta.core.scoring.GenBornPoseInfo, seqpos : int) -> rosetta.core.conformation.Residue
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.GenBornPoseInfo, i : int) -> rosetta.core.scoring.GenBornResidueInfo
2. residue_info(self : rosetta.core.scoring.GenBornPoseInfo, i : int) -> rosetta.core.scoring.GenBornResidueInfo
- set_placeholder(...) from builtins.PyCapsule
- set_placeholder(self : rosetta.core.scoring.GenBornPoseInfo, i : int, rsd : rosetta.core.conformation.Residue, info : rosetta.core.scoring.GenBornResidueInfo) -> NoneType
- set_repack_list(...) from builtins.PyCapsule
- set_repack_list(self : rosetta.core.scoring.GenBornPoseInfo, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.GenBornPoseInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class GenBornPotential(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.GenBornPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- eval_atom_derivative(...) from builtins.PyCapsule
- eval_atom_derivative(self : rosetta.core.scoring.GenBornPotential, id : rosetta.core.id.AtomID, weight : float, pose : rosetta.core.pose.Pose, domain_map : ObjexxFCL::FArray1D<int>, exclude_DNA_DNA : bool, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- get_all_born_radii(...) from builtins.PyCapsule
- get_all_born_radii(self : rosetta.core.scoring.GenBornPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- get_res_res_elecE(...) from builtins.PyCapsule
- get_res_res_elecE(self : rosetta.core.scoring.GenBornPotential, rsd1 : rosetta.core.conformation.Residue, gb1 : rosetta.core.scoring.GenBornResidueInfo, rsd2 : rosetta.core.conformation.Residue, gb2 : rosetta.core.scoring.GenBornResidueInfo) -> float
- get_rotamers_born_radii(...) from builtins.PyCapsule
- get_rotamers_born_radii(self : rosetta.core.scoring.GenBornPotential, pose : rosetta.core.pose.Pose, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.GenBornPotential, pose : rosetta.core.pose.Pose, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.GenBornPotential, pose : rosetta.core.pose.Pose, seqpos : int) -> NoneType
|
class GenBornResidueInfo(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : rosetta.core.scoring.GenBornResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
2. __init__(self : rosetta.core.scoring.GenBornResidueInfo, : rosetta.core.scoring.GenBornResidueInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.GenBornResidueInfo, : rosetta.core.scoring.GenBornResidueInfo) -> rosetta.core.scoring.GenBornResidueInfo
- atomic_radius(...) from builtins.PyCapsule
- atomic_radius(*args, **kwargs)
Overloaded function.
1. atomic_radius(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
2. atomic_radius(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
- born_radius(...) from builtins.PyCapsule
- born_radius(*args, **kwargs)
Overloaded function.
1. born_radius(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
2. born_radius(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.GenBornResidueInfo) -> rosetta.core.scoring.GenBornResidueInfo
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.GenBornResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
- scale_factor(...) from builtins.PyCapsule
- scale_factor(*args, **kwargs)
Overloaded function.
1. scale_factor(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
2. scale_factor(self : rosetta.core.scoring.GenBornResidueInfo, atm : int) -> float
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.GenBornResidueInfo) -> int
|
class GenBornRotamerSetInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- GenBornRotamerSetInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.GenBornRotamerSetInfo) -> NoneType
2. __init__(self : handle, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.GenBornRotamerSetInfo, : rosetta.core.scoring.GenBornRotamerSetInfo) -> rosetta.core.scoring.GenBornRotamerSetInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.GenBornRotamerSetInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.GenBornRotamerSetInfo, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
dont forget to 0 the born_radii
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.GenBornRotamerSetInfo, i : int) -> rosetta.core.scoring.GenBornResidueInfo
2. residue_info(self : rosetta.core.scoring.GenBornRotamerSetInfo, i : int) -> rosetta.core.scoring.GenBornResidueInfo
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.GenBornRotamerSetInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class Helices(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.Helices) -> NoneType
2. __init__(self : rosetta.core.scoring.Helices, total_residue : int) -> NoneType
3. __init__(self : rosetta.core.scoring.Helices, h : rosetta.core.scoring.Helices) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.Helices) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.Helices, h : rosetta.core.scoring.Helices) -> rosetta.core.scoring.Helices
copy assignment
- resize(...) from builtins.PyCapsule
- resize(self : rosetta.core.scoring.Helices, nres : int) -> NoneType
Data descriptors defined here:
- HH_helix_end
- HH_resnum
- total_HH_dimer
- total_helices
|
class LREnergyContainer(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.LREnergyContainer) -> NoneType
2. __init__(rosetta.core.scoring.LREnergyContainer, rosetta.core.scoring.LREnergyContainer) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- any_neighbors_for_residue(...) from builtins.PyCapsule
- any_neighbors_for_residue(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> bool
- any_upper_neighbors_for_residue(...) from builtins.PyCapsule
- any_upper_neighbors_for_residue(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> bool
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.LREnergyContainer, : rosetta.core.scoring.LREnergyContainer) -> rosetta.core.scoring.LREnergyContainer
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.LREnergyContainer) -> rosetta.core.scoring.LREnergyContainer
- const_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_neighbor_iterator_begin(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_neighbor_iterator_end(...) from builtins.PyCapsule
- const_neighbor_iterator_end(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_begin(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_end(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_end(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- empty(...) from builtins.PyCapsule
- empty(rosetta.core.scoring.LREnergyContainer) -> bool
- neighbor_iterator_begin(...) from builtins.PyCapsule
- neighbor_iterator_begin(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- neighbor_iterator_end(...) from builtins.PyCapsule
- neighbor_iterator_end(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.scoring.LREnergyContainer, : int) -> NoneType
- upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- upper_neighbor_iterator_begin(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- upper_neighbor_iterator_end(...) from builtins.PyCapsule
- upper_neighbor_iterator_end(self : rosetta.core.scoring.LREnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
|
class MembraneEmbed(rosetta.basic.datacache.CacheableData) |
|
Whole Pose Membrane Embedding
Define the embedding of the membrane pose based on computed
normal and center parameters. These are initialzed in the membrane protein
framework and then recomputed based upon the structured and stored in MP residues
(see MP Framework code) |
|
- Method resolution order:
- MembraneEmbed
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.MembraneEmbed) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MembraneEmbed, : rosetta.core.scoring.MembraneEmbed) -> rosetta.core.scoring.MembraneEmbed
- calculated(...) from builtins.PyCapsule
- calculated(*args, **kwargs)
Overloaded function.
1. calculated(rosetta.core.scoring.MembraneEmbed) -> bool
Return Calculated (no idea what this does)
2. calculated(rosetta.core.scoring.MembraneEmbed) -> bool
Return Non_Ref Calculated (no idea what this does - maybe observer)
- center(...) from builtins.PyCapsule
- center(rosetta.core.scoring.MembraneEmbed) -> rosetta.numeric.xyzVector_double_t
Get Center Parameter
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MembraneEmbed) -> rosetta.basic.datacache.CacheableData
Clone Cacheable Data
- depth(...) from builtins.PyCapsule
- depth(*args, **kwargs)
Overloaded function.
1. depth(self : rosetta.core.scoring.MembraneEmbed, seqpos : int) -> float
Compute depth of residue in the membrane
2. depth(self : rosetta.core.scoring.MembraneEmbed, seqpos : int) -> float
Get NonConst Depth
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.MembraneEmbed, pose : rosetta.core.pose.Pose) -> NoneType
Initialize Membrane Embedding From Pose??
- normal(...) from builtins.PyCapsule
- normal(rosetta.core.scoring.MembraneEmbed) -> rosetta.numeric.xyzVector_double_t
Get Normal Parameter
- penalty(...) from builtins.PyCapsule
- penalty(rosetta.core.scoring.MembraneEmbed) -> float
Get MP Penalty
- set_center(...) from builtins.PyCapsule
- set_center(self : rosetta.core.scoring.MembraneEmbed, v : rosetta.numeric.xyzVector_double_t) -> NoneType
Set Pose Embedding Center (should not use this method, deprecated 3/11/14)
- set_normal(...) from builtins.PyCapsule
- set_normal(self : rosetta.core.scoring.MembraneEmbed, v : rosetta.numeric.xyzVector_double_t) -> NoneType
Set Pose Embedding Normal (should not use this method, deprecated 3/11/14)
- set_penalty(...) from builtins.PyCapsule
- set_penalty(self : rosetta.core.scoring.MembraneEmbed, p : float) -> NoneType
Set Penalty
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.MembraneEmbed) -> int
Compute Size of MP (]
- spanning(...) from builtins.PyCapsule
- spanning(*args, **kwargs)
Overloaded function.
1. spanning(rosetta.core.scoring.MembraneEmbed) -> bool
Return Ref Spanning Parameter
2. spanning(rosetta.core.scoring.MembraneEmbed) -> bool
Return Non_Ref Spanning Parameter
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class MembranePotential(EnvPairPotential) |
|
Rosetta Membrane Low Resolution Scoring Methods
Compute scoring terms part of the Membrane Low resolution energy function. Developed
by Vladmir Yarov-Yaravoy et al. 2006. Includes Menv, MPair, MCBeta, and membrane
alpha helical specific penalties. Framework tied. |
|
- Method resolution order:
- MembranePotential
- EnvPairPotential
- builtins.object
Methods defined here:
- Membed_init(...) from builtins.PyCapsule
- Membed_init(rosetta.core.scoring.MembranePotential) -> bool
Initialize Membrane Embedding
- Menv_penalties(...) from builtins.PyCapsule
- Menv_penalties(rosetta.core.scoring.MembranePotential) -> bool
User Specified use penalties
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.MembranePotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- compute_membrane_embedding(...) from builtins.PyCapsule
- compute_membrane_embedding(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose) -> NoneType
Compute Membrane Embedding from pose and add Membed to Pose Cache
- evaluate_cbeta(...) from builtins.PyCapsule
- evaluate_cbeta(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, membrane_cb_score : float) -> NoneType
Evaluate CBeta Score (no idea...?)
- evaluate_env(...) from builtins.PyCapsule
- evaluate_env(*args, **kwargs)
Overloaded function.
1. evaluate_env(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, MembraneDepth : float, membrane_env_score : float) -> NoneType
Evalaute Membrane Environment
2. evaluate_env(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, membrane_env_score : float) -> NoneType
- evaluate_pair(...) from builtins.PyCapsule
- evaluate_pair(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, membrane_pair_score : float) -> NoneType
Evaluate Energy For Two Residues
- finalize(...) from builtins.PyCapsule
- finalize(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose) -> NoneType
Finalize Setup of MP Potential Class
- init_membrane_center_normal(...) from builtins.PyCapsule
- init_membrane_center_normal(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, normal : rosetta.numeric.xyzVector_double_t, center : rosetta.numeric.xyzVector_double_t) -> NoneType
Initialize Membrane Center/Normal
- non_helix_in_membrane_penalty(...) from builtins.PyCapsule
- non_helix_in_membrane_penalty(*args, **kwargs)
Overloaded function.
1. non_helix_in_membrane_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, non_helix_in_membrane_penalty : float) -> NoneType
Compute penaly for alpha helices that are not tm spanning
2. non_helix_in_membrane_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, normal : rosetta.numeric.xyzVector_double_t, center : rosetta.numeric.xyzVector_double_t, non_helix_in_membrane_penalty : float) -> NoneType
- termini_penalty(...) from builtins.PyCapsule
- termini_penalty(*args, **kwargs)
Overloaded function.
1. termini_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, termini_penalty : float) -> NoneType
Compute penalty for ???
2. termini_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, normal : rosetta.numeric.xyzVector_double_t, center : rosetta.numeric.xyzVector_double_t, termin_penalty : float) -> NoneType
- tm_projection_penalty(...) from builtins.PyCapsule
- tm_projection_penalty(*args, **kwargs)
Overloaded function.
1. tm_projection_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, tm_proj : float) -> NoneType
Compute Transmembrane Spanning Projection Penalty (documentation for what this is - se MP potential from refactor)
2. tm_projection_penalty(self : rosetta.core.scoring.MembranePotential, pose : rosetta.core.pose.Pose, normal : rosetta.numeric.xyzVector_double_t, center : rosetta.numeric.xyzVector_double_t, tm_proj : float) -> NoneType
Methods inherited from EnvPairPotential:
- cenlist_from_pose(...) from builtins.PyCapsule
- cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
- compute_centroid_environment(...) from builtins.PyCapsule
- compute_centroid_environment(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_env_and_cbeta_scores(...) from builtins.PyCapsule
- evaluate_env_and_cbeta_scores(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, env_score : float, cb_score6 : float, cb_score12 : float) -> NoneType
- evaluate_pair_and_cenpack_score(...) from builtins.PyCapsule
- evaluate_pair_and_cenpack_score(self : rosetta.core.scoring.EnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, pair_contribution : float, cenpack_contribution : float) -> NoneType
- nonconst_cenlist_from_pose(...) from builtins.PyCapsule
- nonconst_cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
|
class MembraneTopology(rosetta.basic.datacache.CacheableData) |
| |
- Method resolution order:
- MembraneTopology
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- LipidBurial(...) from builtins.PyCapsule
- LipidBurial(self : rosetta.core.scoring.MembraneTopology, n : int) -> float
- LipidExposure(...) from builtins.PyCapsule
- LipidExposure(self : rosetta.core.scoring.MembraneTopology, n : int) -> float
- LipoDefined(...) from builtins.PyCapsule
- LipoDefined(rosetta.core.scoring.MembraneTopology) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.MembraneTopology) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- allow_scoring(...) from builtins.PyCapsule
- allow_scoring(self : rosetta.core.scoring.MembraneTopology, seqpos : int) -> bool
- allow_tmh_scoring(...) from builtins.PyCapsule
- allow_tmh_scoring(self : rosetta.core.scoring.MembraneTopology, tmh : int) -> bool
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MembraneTopology, : rosetta.core.scoring.MembraneTopology) -> rosetta.core.scoring.MembraneTopology
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MembraneTopology) -> rosetta.basic.datacache.CacheableData
- depth(...) from builtins.PyCapsule
- depth(*args, **kwargs)
Overloaded function.
1. depth(self : rosetta.core.scoring.MembraneTopology, seqpos : int) -> float
2. depth(rosetta.core.scoring.MembraneTopology) -> rosetta.utility.vector1_double
- get_subset(...) from builtins.PyCapsule
- get_subset(self : rosetta.core.scoring.MembraneTopology, TMH_list : rosetta.utility.vector1_unsigned_long, src : rosetta.core.scoring.MembraneTopology) -> NoneType
- helix_id(...) from builtins.PyCapsule
- helix_id(self : rosetta.core.scoring.MembraneTopology, n : int) -> int
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.MembraneTopology, spanfile : str) -> NoneType
- initialized(...) from builtins.PyCapsule
- initialized(*args, **kwargs)
Overloaded function.
1. initialized(rosetta.core.scoring.MembraneTopology) -> bool
2. initialized(rosetta.core.scoring.MembraneTopology) -> bool
- print(...) from builtins.PyCapsule
- print(rosetta.core.scoring.MembraneTopology) -> NoneType
- read_in_spanfile(...) from builtins.PyCapsule
- read_in_spanfile(rosetta.core.scoring.MembraneTopology) -> str
- reset_allowed_scoring(...) from builtins.PyCapsule
- reset_allowed_scoring(rosetta.core.scoring.MembraneTopology) -> NoneType
- reset_tmh_insert(...) from builtins.PyCapsule
- reset_tmh_insert(rosetta.core.scoring.MembraneTopology) -> NoneType
- set_allow_scoring(...) from builtins.PyCapsule
- set_allow_scoring(self : rosetta.core.scoring.MembraneTopology, pos : int, setting : bool) -> NoneType
- set_allow_tmh_scoring(...) from builtins.PyCapsule
- set_allow_tmh_scoring(self : rosetta.core.scoring.MembraneTopology, tmh : int, setting : bool) -> NoneType
- set_tmh_inserted(...) from builtins.PyCapsule
- set_tmh_inserted(self : rosetta.core.scoring.MembraneTopology, tmh_inserted : int) -> NoneType
- shift_span(...) from builtins.PyCapsule
- shift_span(self : rosetta.core.scoring.MembraneTopology, shift : int) -> NoneType
- span_begin(...) from builtins.PyCapsule
- span_begin(self : rosetta.core.scoring.MembraneTopology, n : int) -> int
- span_end(...) from builtins.PyCapsule
- span_end(self : rosetta.core.scoring.MembraneTopology, n : int) -> int
- tmh_inserted(...) from builtins.PyCapsule
- tmh_inserted(rosetta.core.scoring.MembraneTopology) -> int
- tmhelix(...) from builtins.PyCapsule
- tmhelix(rosetta.core.scoring.MembraneTopology) -> int
- tmregion(...) from builtins.PyCapsule
- tmregion(self : rosetta.core.scoring.MembraneTopology, pos : int) -> bool
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class Membrane_FAEmbed(rosetta.basic.datacache.CacheableData) |
|
Membrane Fullatom embedding info
Cacheable Data - Stores Full atom embedding information including
projection from z axis, fa depth, center, penalty, membrane thicnkess
steepness and normal |
|
- Method resolution order:
- Membrane_FAEmbed
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- Fa_Membed_update(...) from builtins.PyCapsule
- Fa_Membed_update(*args, **kwargs)
Overloaded function.
1. Fa_Membed_update(rosetta.core.scoring.Membrane_FAEmbed) -> bool
2. Fa_Membed_update(rosetta.core.scoring.Membrane_FAEmbed) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.Membrane_FAEmbed) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.Membrane_FAEmbed, : rosetta.core.scoring.Membrane_FAEmbed) -> rosetta.core.scoring.Membrane_FAEmbed
- calculated(...) from builtins.PyCapsule
- calculated(*args, **kwargs)
Overloaded function.
1. calculated(rosetta.core.scoring.Membrane_FAEmbed) -> bool
2. calculated(rosetta.core.scoring.Membrane_FAEmbed) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.Membrane_FAEmbed) -> rosetta.basic.datacache.CacheableData
Cacheable Data base Mehtod - Clone Object
- fa_center(...) from builtins.PyCapsule
- fa_center(*args, **kwargs)
Overloaded function.
1. fa_center(rosetta.core.scoring.Membrane_FAEmbed) -> float
Compute Fullatom Center
2. fa_center(rosetta.core.scoring.Membrane_FAEmbed) -> float
- fa_depth(...) from builtins.PyCapsule
- fa_depth(*args, **kwargs)
Overloaded function.
1. fa_depth(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
Compute Depth of Position in Membrane
2. fa_depth(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
- fa_penalty(...) from builtins.PyCapsule
- fa_penalty(*args, **kwargs)
Overloaded function.
1. fa_penalty(rosetta.core.scoring.Membrane_FAEmbed) -> float
2. fa_penalty(rosetta.core.scoring.Membrane_FAEmbed) -> float
- fa_proj(...) from builtins.PyCapsule
- fa_proj(*args, **kwargs)
Overloaded function.
1. fa_proj(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
Compute FA Proj to Z Axis
2. fa_proj(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
- fa_proj_coord(...) from builtins.PyCapsule
- fa_proj_coord(*args, **kwargs)
Overloaded function.
1. fa_proj_coord(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> rosetta.numeric.xyzVector_double_t
Get Coordinates (I think it is storing these)
2. fa_proj_coord(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> rosetta.numeric.xyzVector_double_t
- fa_proj_deriv(...) from builtins.PyCapsule
- fa_proj_deriv(*args, **kwargs)
Overloaded function.
1. fa_proj_deriv(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
Compute Derivative of Fa Proj.
2. fa_proj_deriv(self : rosetta.core.scoring.Membrane_FAEmbed, seqpos : int, atom : int) -> float
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.Membrane_FAEmbed, pose : rosetta.core.pose.Pose) -> NoneType
- steepness(...) from builtins.PyCapsule
- steepness(*args, **kwargs)
Overloaded function.
1. steepness(rosetta.core.scoring.Membrane_FAEmbed) -> float
2. steepness(rosetta.core.scoring.Membrane_FAEmbed) -> float
- thickness(...) from builtins.PyCapsule
- thickness(*args, **kwargs)
Overloaded function.
1. thickness(rosetta.core.scoring.Membrane_FAEmbed) -> float
2. thickness(rosetta.core.scoring.Membrane_FAEmbed) -> float
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class Membrane_FAPotential(EnvPairPotential) |
|
Mmebrane Fullatom Potential - Scoring Class
Helper methods for computing fullatom energy terms
in the membrane scoring function |
|
- Method resolution order:
- Membrane_FAPotential
- EnvPairPotential
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.Membrane_FAPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- compute_fa_projection(...) from builtins.PyCapsule
- compute_fa_projection(self : rosetta.core.scoring.Membrane_FAPotential, pose : rosetta.core.pose.Pose) -> NoneType
- finalize(...) from builtins.PyCapsule
- finalize(self : rosetta.core.scoring.Membrane_FAPotential, pose : rosetta.core.pose.Pose) -> NoneType
Base Class Method - Finalize Scoring Setup
Methods inherited from EnvPairPotential:
- cenlist_from_pose(...) from builtins.PyCapsule
- cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
- compute_centroid_environment(...) from builtins.PyCapsule
- compute_centroid_environment(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_env_and_cbeta_scores(...) from builtins.PyCapsule
- evaluate_env_and_cbeta_scores(self : rosetta.core.scoring.EnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, env_score : float, cb_score6 : float, cb_score12 : float) -> NoneType
- evaluate_pair_and_cenpack_score(...) from builtins.PyCapsule
- evaluate_pair_and_cenpack_score(self : rosetta.core.scoring.EnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, pair_contribution : float, cenpack_contribution : float) -> NoneType
- nonconst_cenlist_from_pose(...) from builtins.PyCapsule
- nonconst_cenlist_from_pose( : rosetta.core.pose.Pose) -> rosetta.core.scoring.CenListInfo
|
class MinScoreScoreFunction(ScoreFunction) |
| |
- Method resolution order:
- MinScoreScoreFunction
- ScoreFunction
- builtins.object
Methods defined here:
- __call__(...) from builtins.PyCapsule
- __call__(self : rosetta.core.scoring.MinScoreScoreFunction, pose : rosetta.core.pose.Pose) -> float
//////////////////////////////////////////////////////////////////////////
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(self : handle, src : rosetta.core.scoring.ScoreFunction, : float) -> NoneType
3. __init__(self : handle, : float) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(*args, **kwargs)
Overloaded function.
1. assign(self : rosetta.core.scoring.MinScoreScoreFunction, src : rosetta.core.scoring.ScoreFunction) -> NoneType
INTERNAL USE ONLY
2. assign(self : rosetta.core.scoring.MinScoreScoreFunction, src : rosetta.core.scoring.MinScoreScoreFunction) -> NoneType
INTERNAL USE ONLY
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MinScoreScoreFunction) -> rosetta.core.scoring.ScoreFunction
Methods inherited from ScoreFunction:
- __getitem__(...) from builtins.PyCapsule
- __getitem__(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight of the ScoreType <t>
example(s):
scorefxn[fa_sol]
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.ScoreFunction) -> str
- add_extra_method(...) from builtins.PyCapsule
- add_extra_method(*args, **kwargs)
Overloaded function.
1. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_type : rosetta.core.scoring.ScoreType, new_weight : float, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
2. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_weights : rosetta.std.map_core_scoring_ScoreType_double, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
- add_weights_from_file(...) from builtins.PyCapsule
- add_weights_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Initializes this ScoreFunction from the given <filename>
- all_energies_begin(...) from builtins.PyCapsule
- all_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_energies_end(...) from builtins.PyCapsule
- all_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_methods(...) from builtins.PyCapsule
- all_methods(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_std_shared_ptr_const_core_scoring_methods_EnergyMethod_t
- any_lr_residue_pair_energy(...) from builtins.PyCapsule
- any_lr_residue_pair_energy(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, res1 : int, res2 : int) -> bool
- apply_patch_from_file(...) from builtins.PyCapsule
- apply_patch_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Applies a patch from the given <filename>
- are_they_neighbors(...) from builtins.PyCapsule
- are_they_neighbors(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, pos1 : int, pos2 : int) -> bool
Returns true if the <pose> positions <pos1> and <pos2>
are neighbors
- bump_check_backbone(...) from builtins.PyCapsule
- bump_check_backbone(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Scores the sidechain from <pose> Residue <rsd1> against the
backbone of Residue <rsd2>
- bump_check_full(...) from builtins.PyCapsule
- bump_check_full(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- cd_1b_types(...) from builtins.PyCapsule
- cd_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 1b score types
- cd_2b_begin(...) from builtins.PyCapsule
- cd_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_end(...) from builtins.PyCapsule
- cd_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_intrares_begin(...) from builtins.PyCapsule
- cd_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_intrares_end(...) from builtins.PyCapsule
- cd_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_types(...) from builtins.PyCapsule
- cd_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 2b score types
- cd_lr_2b_methods_begin(...) from builtins.PyCapsule
- cd_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_methods_end(...) from builtins.PyCapsule
- cd_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_types(...) from builtins.PyCapsule
- cd_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- check_methods_in_right_order(...) from builtins.PyCapsule
- check_methods_in_right_order(self : rosetta.core.scoring.ScoreFunction, score_type_in_first_method : rosetta.core.scoring.ScoreType, score_type_in_second_method : rosetta.core.scoring.ScoreType) -> bool
check order of methods
- ci_1b_types(...) from builtins.PyCapsule
- ci_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 1b score types
- ci_2b_begin(...) from builtins.PyCapsule
- ci_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_end(...) from builtins.PyCapsule
- ci_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_intrares_begin(...) from builtins.PyCapsule
- ci_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_intrares_end(...) from builtins.PyCapsule
- ci_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_types(...) from builtins.PyCapsule
- ci_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 2b score types
- ci_lr_2b_methods_begin(...) from builtins.PyCapsule
- ci_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_methods_end(...) from builtins.PyCapsule
- ci_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_types(...) from builtins.PyCapsule
- ci_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- clone_as_base_class(...) from builtins.PyCapsule
- clone_as_base_class(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
If you *want* to discard subclass information, the following function is availible
- energy_method_options(...) from builtins.PyCapsule
- energy_method_options(rosetta.core.scoring.ScoreFunction) -> core::scoring::methods::EnergyMethodOptions
Returns the EnergyMethodOptions object contained in this
ScoreFunction (const access)
- eval_cd_1b(...) from builtins.PyCapsule
- eval_cd_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted one body energies of all context
dependent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b(...) from builtins.PyCapsule
- eval_cd_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulate the unweighted short range context dependent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_bb(...) from builtins.PyCapsule
- eval_cd_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_sc(...) from builtins.PyCapsule
- eval_cd_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbone of Residue <rsd1>
and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_sc_sc(...) from builtins.PyCapsule
- eval_cd_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the sidechains of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_intrares_energy(...) from builtins.PyCapsule
- eval_cd_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context dependent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_1b(...) from builtins.PyCapsule
- eval_ci_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_ci_2b(...) from builtins.PyCapsule
- eval_ci_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_bb(...) from builtins.PyCapsule
- eval_ci_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_sc(...) from builtins.PyCapsule
- eval_ci_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context independent two
body interaction energies of <pose> between the backbone of Residue
<rsd1> and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_sc_sc(...) from builtins.PyCapsule
- eval_ci_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context dependent two body
interaction energies of <pose> between the sidechains of Residue <rsd1>
and Residue <rsd2> into Energymap <emap>
: EnergyMap is an EMapVector
- eval_ci_intrares_energy(...) from builtins.PyCapsule
- eval_ci_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context independent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_dof_derivative(...) from builtins.PyCapsule
- eval_dof_derivative(self : rosetta.core.scoring.ScoreFunction, dof_id : rosetta.core.id.DOF_ID, torsion_id : core::id::TorsionID, pose : rosetta.core.pose.Pose) -> float
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates for rsd the unweighted intra-residue one body energies
for all context dependent and context independent two body terms that
define intra-residue energies
: EnergyMap is an EMapVector
- eval_long_range_twobody_energies(...) from builtins.PyCapsule
- eval_long_range_twobody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_npd_atom_derivative(...) from builtins.PyCapsule
- eval_npd_atom_derivative(self : rosetta.core.scoring.ScoreFunction, atom_id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, domain_map : ObjexxFCL::FArray1D<int>, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_onebody_energies(...) from builtins.PyCapsule
- eval_onebody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_twobody_neighbor_energies(...) from builtins.PyCapsule
- eval_twobody_neighbor_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, residue2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energies : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- get_name(...) from builtins.PyCapsule
- get_name(rosetta.core.scoring.ScoreFunction) -> str
- get_nonzero_weighted_scoretypes(...) from builtins.PyCapsule
- get_nonzero_weighted_scoretypes(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns a list of the ScoreTypes which are non-zero with
their current weights
example(s):
scorefxn.get_nonzero_weighted_scoretypes()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
self pointers
2. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
- get_sub_score(...) from builtins.PyCapsule
- get_sub_score(*args, **kwargs)
Overloaded function.
1. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
2. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
4. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_sub_score_exclude_res(...) from builtins.PyCapsule
- get_sub_score_exclude_res(*args, **kwargs)
Overloaded function.
1. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
2. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
4. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_weight(...) from builtins.PyCapsule
- get_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight for ScoreType <t>
examples(s):
scorefxn.get_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_nonzero_weight(...) from builtins.PyCapsule
- has_nonzero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a non-zero weight
example(s):
scorefxn.has_nonzero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_zero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_zero_weight(...) from builtins.PyCapsule
- has_zero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a weight of zero,
example(s):
scorefxn.has_zero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_nonzero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.ScoreFunction, context_graphs_required : rosetta.utility.vector1_bool) -> NoneType
find which context graphs the energy methods require
- info(...) from builtins.PyCapsule
- info(rosetta.core.scoring.ScoreFunction) -> core::scoring::ScoreFunctionInfo
return an object to describe abstractly the methods contained in this
ScoreFunction so that class Energies can ensure that the ScoreFunction is
properly evaluated (ie, no obsolete cashed data is used )
- initialize_from_file(...) from builtins.PyCapsule
- initialize_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Resets everything before reading the <filename>
- long_range_energies_begin(...) from builtins.PyCapsule
- long_range_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- long_range_energies_end(...) from builtins.PyCapsule
- long_range_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- max_atomic_interaction_cutoff(...) from builtins.PyCapsule
- max_atomic_interaction_cutoff(rosetta.core.scoring.ScoreFunction) -> float
Returns the largest atomic interaction cutoff required by the
EnergyMethods
- merge(...) from builtins.PyCapsule
- merge(self : rosetta.core.scoring.ScoreFunction, scorefxn_to_be_merged : rosetta.core.scoring.ScoreFunction) -> NoneType
Merges in the weights of another score function
example(s):
scorefxn.merge(scorefxn2)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- name(...) from builtins.PyCapsule
- name(self : rosetta.core.scoring.ScoreFunction, weights_tag : str) -> NoneType
Accumulates the unweighted one body energies of all context
independent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- perturb_weights(...) from builtins.PyCapsule
- perturb_weights(rosetta.core.scoring.ScoreFunction) -> NoneType
Randomly perturbs non-zero score function weights
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
Lets the scoring functions cache anything they need to rapidly
calculate rotamer pair energies used in packing (like a trie, e.g.)
- ready_for_nonideal_scoring(...) from builtins.PyCapsule
- ready_for_nonideal_scoring(rosetta.core.scoring.ScoreFunction) -> bool
- reinitialize_minnode_for_residue(...) from builtins.PyCapsule
- reinitialize_minnode_for_residue(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose) -> NoneType
- reset(...) from builtins.PyCapsule
- reset(rosetta.core.scoring.ScoreFunction) -> NoneType
Resets the ScoreFunction to default values
- reset_energy_methods(...) from builtins.PyCapsule
- reset_energy_methods(rosetta.core.scoring.ScoreFunction) -> NoneType
- score(...) from builtins.PyCapsule
- score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> float
Scores the given <pose> using this ScoreFunction. Alters the
Energies object within <pose>, but does not alter this ScoreFunction
: Synonym for () operator. Makes code look a little nicer. Doesn't
do anything but call () operator.
- score_by_scoretype(...) from builtins.PyCapsule
- score_by_scoretype(*args, **kwargs)
Overloaded function.
1. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType) -> float
Returns the score of the ScoreType <t>
2. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType, weighted : bool) -> float
Returns the score of the ScoreType <t>
- score_types_by_method_type(...) from builtins.PyCapsule
- score_types_by_method_type(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.methods.EnergyMethodType) -> rosetta.utility.vector1_core_scoring_ScoreType
- serialize_weights(...) from builtins.PyCapsule
- serialize_weights(rosetta.core.scoring.ScoreFunction) -> str
Serializes the non-zero score function term weights
Format: { term : weight, ... }
- set_energy_method_options(...) from builtins.PyCapsule
- set_energy_method_options(self : rosetta.core.scoring.ScoreFunction, energy_method_options_in : core::scoring::methods::EnergyMethodOptions) -> NoneType
Sets the EnergyMethodOptions object contained in this ScoreFunction.
with appropriate update of all the energy methods.
- set_etable(...) from builtins.PyCapsule
- set_etable(self : rosetta.core.scoring.ScoreFunction, etable_name : str) -> NoneType
Given a <filename> (represented by a std::string), set the
e_table for this ScoreFunction.
- set_method_weights(...) from builtins.PyCapsule
- set_method_weights(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, wts : rosetta.utility.vector1_double) -> NoneType
- set_weight(...) from builtins.PyCapsule
- set_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting>
example(s):
scorefxn.set_weight(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- set_weight_if_zero(...) from builtins.PyCapsule
- set_weight_if_zero(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting> if weight is originally zero
example(s):
scorefxn.set_weight_if_zero(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- setup_for_lr2benmeth_minimization_for_respair(...) from builtins.PyCapsule
- setup_for_lr2benmeth_minimization_for_respair(*args, **kwargs)
Overloaded function.
1. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
2. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
3. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float, edge_dweight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, min_map : core::kinematics::MinimizerMapBase) -> NoneType
Initializes a MinimizationGraph and caches it in
Energies object of <pose>
: for use during minimization
- setup_for_minimizing_for_node(...) from builtins.PyCapsule
- setup_for_minimizing_for_node(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, accumulate_fixed_energies : bool, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single node of a MinimizationGraph with the one-body and two-body
energy methods that are held within this ScoreFunction object.
- setup_for_minimizing_sr2b_enmeths_for_minedge(...) from builtins.PyCapsule
- setup_for_minimizing_sr2b_enmeths_for_minedge(*args, **kwargs)
Overloaded function.
1. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
2. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residues_repacking : rosetta.utility.vector1_bool, residues_designing : rosetta.utility.vector1_bool) -> NoneType
Lets the scoring functions cache anything they need to calculate
energies in a packing step (rotamer_trials or pack_rotamers)
: the Etable caches tries for each of the residues, the
hydrogen bond function caches backbone/backbone hydrogen bonds
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
For external scorers: Let the energy methods prepare for
evaluating their scores on a particular structure
: invoked during scoring.
- show(...) from builtins.PyCapsule
- show(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
Scores <pose> and shows the raw and weighted scores for each
non-zero ScoreType
: this function is mostly for convenience in PyRosetta
example(s):
scorefxn.show(pose)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
If inside packing, the pose changes conformation, inform the
scoring functions that any data they have cached in the Energies object
is out of date. In particular, this is to update the trie(s) during
rotamer trials.
- weights(...) from builtins.PyCapsule
- weights(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.EMapVector
Returns an EnergyMap of the current set of weights
example(s):
scorefxn.weights()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- whole_structure_types(...) from builtins.PyCapsule
- whole_structure_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- ws_methods_begin(...) from builtins.PyCapsule
- ws_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
- ws_methods_end(...) from builtins.PyCapsule
- ws_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
|
class MinimizationEdge(rosetta.core.graph.Edge) |
|
Class MinimizationEdge holds ResPairMinimizationData for a certain pair
of interacting residues; this data might be a neighborlist for this residue
pair, for example. The data held in this edge will be used in both scoring
the residue-pair energies and evaluating atom derivatives during minimization. |
|
- Method resolution order:
- MinimizationEdge
- rosetta.core.graph.Edge
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : handle, owner : core::scoring::MinimizationGraph, n1 : int, n2 : int) -> NoneType
2. __init__(self : handle, owner : core::scoring::MinimizationGraph, example_edge : rosetta.core.scoring.MinimizationEdge) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- active_2benmeths_begin(...) from builtins.PyCapsule
- active_2benmeths_begin(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_2benmeths_end(...) from builtins.PyCapsule
- active_2benmeths_end(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_2benmeths_ext_begin(...) from builtins.PyCapsule
- active_2benmeths_ext_begin(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_2benmeths_ext_end(...) from builtins.PyCapsule
- active_2benmeths_ext_end(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_2benmeths_std_begin(...) from builtins.PyCapsule
- active_2benmeths_std_begin(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_2benmeths_std_end(...) from builtins.PyCapsule
- active_2benmeths_std_end(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- add_twobody_enmeth(...) from builtins.PyCapsule
- add_twobody_enmeth(self : rosetta.core.scoring.MinimizationEdge, enmeth : core::scoring::methods::TwoBodyEnergy, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, residues_mwrt_eachother : bool) -> bool
Include a particular energy method as part of this edge. It may not show up
in the active energy methods should this energy method not define an energy for the
residues.
- any_active_enmeths(...) from builtins.PyCapsule
- any_active_enmeths(rosetta.core.scoring.MinimizationEdge) -> bool
It may be possible to determine that an edge does not need to belong to the
minimization graph if there are no active two-body energy methods; this is a convenience
function that answers quickly if active_2benmths_.begin() == active_2benmeths_.end().
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.MinimizationEdge, source : rosetta.core.graph.Edge) -> NoneType
Copy the data held on the example edge, source.
The source edge must be castable to class MinimizationEdge.
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.MinimizationEdge) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.MinimizationEdge) -> int
- dweight(...) from builtins.PyCapsule
- dweight(*args, **kwargs)
Overloaded function.
1. dweight(rosetta.core.scoring.MinimizationEdge) -> float
2. dweight(self : rosetta.core.scoring.MinimizationEdge, setting : float) -> NoneType
- reinitialize_active_energy_methods(...) from builtins.PyCapsule
- reinitialize_active_energy_methods(self : rosetta.core.scoring.MinimizationEdge, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool) -> NoneType
Setup the active and inactive energy methods
- res_pair_min_data(...) from builtins.PyCapsule
- res_pair_min_data(*args, **kwargs)
Overloaded function.
1. res_pair_min_data(rosetta.core.scoring.MinimizationEdge) -> rosetta.core.scoring.ResPairMinimizationData
2. res_pair_min_data(rosetta.core.scoring.MinimizationEdge) -> rosetta.core.scoring.ResPairMinimizationData
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.MinimizationEdge, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
Initialize the active energy methods for derivative evaluation
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.MinimizationEdge, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.MinimizationEdge, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
Initialize the active energy methods for score function evaluation
- sfd_req_2benmeths_begin(...) from builtins.PyCapsule
- sfd_req_2benmeths_begin(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfd_req_2benmeths_end(...) from builtins.PyCapsule
- sfd_req_2benmeths_end(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfs_req_2benmeths_begin(...) from builtins.PyCapsule
- sfs_req_2benmeths_begin(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfs_req_2benmeths_end(...) from builtins.PyCapsule
- sfs_req_2benmeths_end(rosetta.core.scoring.MinimizationEdge) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- weight(...) from builtins.PyCapsule
- weight(*args, **kwargs)
Overloaded function.
1. weight(rosetta.core.scoring.MinimizationEdge) -> float
The minimization graph will allow the storage of edge weights, should that
prove useful for any application (e.g. symmetric minimization)
2. weight(self : rosetta.core.scoring.MinimizationEdge, setting : float) -> NoneType
Set the weight for an edge
Methods inherited from rosetta.core.graph.Edge:
- get_first_node_ind(...) from builtins.PyCapsule
- get_first_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the lower node
- get_other_ind(...) from builtins.PyCapsule
- get_other_ind(self : rosetta.core.graph.Edge, node_index : int) -> int
returns the index of the one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_other_node(...) from builtins.PyCapsule
- get_other_node(*args, **kwargs)
Overloaded function.
1. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
2. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a non-const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_second_node_ind(...) from builtins.PyCapsule
- get_second_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the upper node
- is_loop(...) from builtins.PyCapsule
- is_loop(rosetta.core.graph.Edge) -> bool
Is this edge a loop? In Pseudographs, loop edges are incident twice on a single vertex.
- same_edge(...) from builtins.PyCapsule
- same_edge(self : rosetta.core.graph.Edge, node1 : int, node2 : int) -> bool
Is this the same edge as another edge (node1,node2)? Note:
this graph does not work for multi-graphs. Edges must be unique.
- set_pos_in_owners_list(...) from builtins.PyCapsule
- set_pos_in_owners_list(self : rosetta.core.graph.Edge, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
called only by class Graph, this function gives the Edge the data it needs
to later delete itself from its owner's edge list in constant time.
|
class MinimizationGraph(rosetta.core.graph.Graph) |
|
Class to hold all the minimization-specific data that's required
to efficiently evaluate the score function and its derivatives on a structure
of fixed sequence and chemical identity. |
|
- Method resolution order:
- MinimizationGraph
- rosetta.core.graph.Graph
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : handle, num_nodes : int) -> NoneType
2. __init__(handle) -> NoneType
3. __init__(handle, rosetta.core.scoring.MinimizationGraph) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_whole_pose_context_enmeth(...) from builtins.PyCapsule
- add_whole_pose_context_enmeth(self : rosetta.core.scoring.MinimizationGraph, enmeth : rosetta.core.scoring.methods.EnergyMethod) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MinimizationGraph, rhs : rosetta.core.scoring.MinimizationGraph) -> rosetta.core.scoring.MinimizationGraph
- delete_edge(...) from builtins.PyCapsule
- delete_edge(self : rosetta.core.scoring.MinimizationGraph, edge : rosetta.core.graph.Edge) -> NoneType
- find_minimization_edge(...) from builtins.PyCapsule
- find_minimization_edge(*args, **kwargs)
Overloaded function.
1. find_minimization_edge(self : rosetta.core.scoring.MinimizationGraph, n1 : int, n2 : int) -> rosetta.core.scoring.MinimizationEdge
2. find_minimization_edge(self : rosetta.core.scoring.MinimizationGraph, n1 : int, n2 : int) -> rosetta.core.scoring.MinimizationEdge
- fixed_energies(...) from builtins.PyCapsule
- fixed_energies(rosetta.core.scoring.MinimizationGraph) -> rosetta.core.scoring.EMapVector
- get_minimization_node(...) from builtins.PyCapsule
- get_minimization_node(*args, **kwargs)
Overloaded function.
1. get_minimization_node(self : rosetta.core.scoring.MinimizationGraph, index : int) -> rosetta.core.scoring.MinimizationNode
2. get_minimization_node(self : rosetta.core.scoring.MinimizationGraph, index : int) -> rosetta.core.scoring.MinimizationNode
- set_fixed_energies(...) from builtins.PyCapsule
- set_fixed_energies(self : rosetta.core.scoring.MinimizationGraph, : rosetta.core.scoring.EMapVector) -> NoneType
- whole_pose_context_enmeths_begin(...) from builtins.PyCapsule
- whole_pose_context_enmeths_begin(rosetta.core.scoring.MinimizationGraph) -> std::_List_const_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> >
- whole_pose_context_enmeths_end(...) from builtins.PyCapsule
- whole_pose_context_enmeths_end(rosetta.core.scoring.MinimizationGraph) -> std::_List_const_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> >
Methods inherited from rosetta.core.graph.Graph:
- add_edge(...) from builtins.PyCapsule
- add_edge(*args, **kwargs)
Overloaded function.
1. add_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
add an edge between two vertices. Invokes "create_edge" from the derived class.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
2. add_edge(self : rosetta.core.graph.Graph, example_edge : rosetta.core.graph.Edge) -> rosetta.core.graph.Edge
add an edge to this graph copying the data from an edge in another graph.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
- all_pairs_shortest_paths(...) from builtins.PyCapsule
- all_pairs_shortest_paths(rosetta.core.graph.Graph) -> ObjexxFCL::FArray2D<int>
O(V^3). Computes all pairs shortest paths using Warshall's algorithm
and writes all the path distances to the two-dimensional table.
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- copy_connectivity(...) from builtins.PyCapsule
- copy_connectivity(self : rosetta.core.graph.Graph, source : rosetta.core.graph.Graph) -> NoneType
copy the edge connectivity from a source graph with a potentially
unknown type.
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Graph) -> NoneType
delete all the edges present in the graph
- drop_all_edges_for_node(...) from builtins.PyCapsule
- drop_all_edges_for_node(self : rosetta.core.graph.Graph, node : int) -> NoneType
delete all the edges for a single vertex in the graph
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
2. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a const pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
- focused_edge(...) from builtins.PyCapsule
- focused_edge(*args, **kwargs)
Overloaded function.
1. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a pointer to the focused edge
2. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a const-pointer to the focused edge
- getTotalMemoryUsage(...) from builtins.PyCapsule
- getTotalMemoryUsage(rosetta.core.graph.Graph) -> int
returns a count of all the memory used by every vertex and edge in a graph
by invoking the polymorphic count_static_memory and count_dynamic_memory of each
(possibly derived) node and edge object as well as for the (possibly derived) graph
class.
- get_edge_exists(...) from builtins.PyCapsule
- get_edge_exists(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> bool
is an edge already present in the graph? O(V) worst case. O(1) iff all vertices have O(1) edges
- get_node(...) from builtins.PyCapsule
- get_node(*args, **kwargs)
Overloaded function.
1. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
2. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
self pointers
2. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Graph) -> int
- num_nodes(...) from builtins.PyCapsule
- num_nodes(rosetta.core.graph.Graph) -> int
the number of nodes in the graph
- print_vertices(...) from builtins.PyCapsule
- print_vertices(rosetta.core.graph.Graph) -> NoneType
send summary information to the screen for all vertices in the graph
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.graph.Graph, num_nodes : int) -> NoneType
set the number of nodes in the graph -- deletes any existing edges in the graph
|
class MinimizationNode(rosetta.core.graph.Node) |
|
Class MinimizationNode holds the ResSingleMinimizationData information for
a single residue in a Pose which is being minimized. The data held in this
node will be used in both scoring the residue one-body energies and evaluating
atom derivatives during minimization. |
|
- Method resolution order:
- MinimizationNode
- rosetta.core.graph.Node
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, owner : rosetta.core.graph.Graph, index : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- active_1benmeths_begin(...) from builtins.PyCapsule
- active_1benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_1benmeths_end(...) from builtins.PyCapsule
- active_1benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_1benmeths_ext_begin(...) from builtins.PyCapsule
- active_1benmeths_ext_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_1benmeths_ext_end(...) from builtins.PyCapsule
- active_1benmeths_ext_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_1benmeths_std_begin(...) from builtins.PyCapsule
- active_1benmeths_std_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_1benmeths_std_end(...) from builtins.PyCapsule
- active_1benmeths_std_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- active_intrares2benmeths_begin(...) from builtins.PyCapsule
- active_intrares2benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_intrares2benmeths_end(...) from builtins.PyCapsule
- active_intrares2benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_intrares2benmeths_ext_begin(...) from builtins.PyCapsule
- active_intrares2benmeths_ext_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_intrares2benmeths_ext_end(...) from builtins.PyCapsule
- active_intrares2benmeths_ext_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_intrares2benmeths_std_begin(...) from builtins.PyCapsule
- active_intrares2benmeths_std_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- active_intrares2benmeths_std_end(...) from builtins.PyCapsule
- active_intrares2benmeths_std_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- add_onebody_enmeth(...) from builtins.PyCapsule
- add_onebody_enmeth(self : rosetta.core.scoring.MinimizationNode, enmeth : rosetta.core.scoring.methods.OneBodyEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, domain_map_color : int) -> bool
- add_twobody_enmeth(...) from builtins.PyCapsule
- add_twobody_enmeth(self : rosetta.core.scoring.MinimizationNode, enmeth : core::scoring::methods::TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, domain_map_color : int) -> bool
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.MinimizationNode, source : rosetta.core.graph.Node) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.MinimizationNode) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.MinimizationNode) -> int
- dof_deriv_1benmeths_begin(...) from builtins.PyCapsule
- dof_deriv_1benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- dof_deriv_1benmeths_end(...) from builtins.PyCapsule
- dof_deriv_1benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- dof_deriv_2benmeths_begin(...) from builtins.PyCapsule
- dof_deriv_2benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- dof_deriv_2benmeths_end(...) from builtins.PyCapsule
- dof_deriv_2benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- dweight(...) from builtins.PyCapsule
- dweight(*args, **kwargs)
Overloaded function.
1. dweight(rosetta.core.scoring.MinimizationNode) -> float
2. dweight(self : rosetta.core.scoring.MinimizationNode, setting : float) -> NoneType
- print(...) from builtins.PyCapsule
- print(rosetta.core.scoring.MinimizationNode) -> NoneType
- res_min_data(...) from builtins.PyCapsule
- res_min_data(*args, **kwargs)
Overloaded function.
1. res_min_data(rosetta.core.scoring.MinimizationNode) -> rosetta.core.scoring.ResSingleMinimizationData
2. res_min_data(rosetta.core.scoring.MinimizationNode) -> rosetta.core.scoring.ResSingleMinimizationData
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.MinimizationNode, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.MinimizationNode, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.MinimizationNode, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- sfd_req_1benmeths_begin(...) from builtins.PyCapsule
- sfd_req_1benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- sfd_req_1benmeths_end(...) from builtins.PyCapsule
- sfd_req_1benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- sfd_req_2benmeths_begin(...) from builtins.PyCapsule
- sfd_req_2benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfd_req_2benmeths_end(...) from builtins.PyCapsule
- sfd_req_2benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfs_req_1benmeths_begin(...) from builtins.PyCapsule
- sfs_req_1benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- sfs_req_1benmeths_end(...) from builtins.PyCapsule
- sfs_req_1benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::OneBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::OneBodyEnergy const> > > >
- sfs_req_2benmeths_begin(...) from builtins.PyCapsule
- sfs_req_2benmeths_begin(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- sfs_req_2benmeths_end(...) from builtins.PyCapsule
- sfs_req_2benmeths_end(rosetta.core.scoring.MinimizationNode) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy const> > > >
- update_active_enmeths_for_residue(...) from builtins.PyCapsule
- update_active_enmeths_for_residue(self : rosetta.core.scoring.MinimizationNode, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, domain_map_color : int) -> NoneType
- weight(...) from builtins.PyCapsule
- weight(*args, **kwargs)
Overloaded function.
1. weight(rosetta.core.scoring.MinimizationNode) -> float
2. weight(self : rosetta.core.scoring.MinimizationNode, setting : float) -> NoneType
Methods inherited from rosetta.core.graph.Node:
- add_edge(...) from builtins.PyCapsule
- add_edge(self : rosetta.core.graph.Node, edge_ptr : core::graph::Edge, : rosetta.core.graph.EdgeListIterator) -> NoneType
adds edge pointer to edge list; returns an iterator to the new
list element
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its edge list
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its edge list
- const_lower_edge_list_begin(...) from builtins.PyCapsule
- const_lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its lower-edge list
- const_lower_edge_list_end(...) from builtins.PyCapsule
- const_lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its lower-edge list
- const_upper_edge_list_begin(...) from builtins.PyCapsule
- const_upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its upper-edge list
- const_upper_edge_list_end(...) from builtins.PyCapsule
- const_upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its upper-edge list
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Node) -> NoneType
deletes all edges incident upon this node
- drop_edge(...) from builtins.PyCapsule
- drop_edge(self : rosetta.core.graph.Node, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
removes an edge iterator from the node's edge list. Only called by Edge class.
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its edge list
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its edge list
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
a "slow" (linear) search for an edge.
2. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
- get_node_index(...) from builtins.PyCapsule
- get_node_index(rosetta.core.graph.Node) -> int
the index for this node
- get_num_edges_to_larger_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_larger_indexed_nodes(rosetta.core.graph.Node) -> int
the number of upper neighbors -- which "self" neighborness is counted if a loop edge
is present
- get_num_edges_to_smaller_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_smaller_indexed_nodes(rosetta.core.graph.Node) -> int
the number of lower neighbors
- loop_incident(...) from builtins.PyCapsule
- loop_incident(rosetta.core.graph.Node) -> bool
NOTE TO SELF: remove loop support
- lower_edge_list_begin(...) from builtins.PyCapsule
- lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its lower-edge list
- lower_edge_list_end(...) from builtins.PyCapsule
- lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its lower-edge list
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Node) -> int
the number of edges incident on this node, which may include a loop edge
- num_neighbors_counting_self(...) from builtins.PyCapsule
- num_neighbors_counting_self(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as a neighbor.
- num_neighbors_counting_self_static(...) from builtins.PyCapsule
- num_neighbors_counting_self_static(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as neighbor. Defaults to
num_neighbors_counting_self() but can be set to other values as well.
Useful in calculation of symmetrical structures.
- set_num_neighbors_counting_self_static(...) from builtins.PyCapsule
- set_num_neighbors_counting_self_static(self : rosetta.core.graph.Node, neighbor : int) -> NoneType
manually change the number of neighbors for a Node. Used
for symmetry scoring
- upper_edge_list_begin(...) from builtins.PyCapsule
- upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its upper-edge list
- upper_edge_list_end(...) from builtins.PyCapsule
- upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its upper-edge list
|
class MultipoleAxisType(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(rosetta.core.scoring.MultipoleAxisType, rosetta.core.scoring.MultipoleAxisType) -> bool
- __hash__(...) from builtins.PyCapsule
- __hash__(rosetta.core.scoring.MultipoleAxisType) -> int
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.MultipoleAxisType, int) -> NoneType
2. __init__(rosetta.core.scoring.MultipoleAxisType, int) -> NoneType
- __int__(...) from builtins.PyCapsule
- __int__(rosetta.core.scoring.MultipoleAxisType) -> int
- __ne__(...) from builtins.PyCapsule
- __ne__(rosetta.core.scoring.MultipoleAxisType, rosetta.core.scoring.MultipoleAxisType) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __repr__(...) from builtins.PyCapsule
- __repr__(rosetta.core.scoring.MultipoleAxisType) -> str
Data and other attributes defined here:
- bisector = MultipoleAxisType.bisector
- none = MultipoleAxisType.none
- three_fold = MultipoleAxisType.three_fold
- z_axis_only = MultipoleAxisType.z_axis_only
- z_then_bisector = MultipoleAxisType.z_then_bisector
- z_then_x = MultipoleAxisType.z_then_x
|
class MultipoleElecPoseInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- MultipoleElecPoseInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.MultipoleElecPoseInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MultipoleElecPoseInfo, : rosetta.core.scoring.MultipoleElecPoseInfo) -> rosetta.core.scoring.MultipoleElecPoseInfo
- being_packed(...) from builtins.PyCapsule
- being_packed(self : rosetta.core.scoring.MultipoleElecPoseInfo, seqpos : int) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MultipoleElecPoseInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.MultipoleElecPoseInfo, pose : rosetta.core.pose.Pose) -> NoneType
- placeholder_info(...) from builtins.PyCapsule
- placeholder_info(self : rosetta.core.scoring.MultipoleElecPoseInfo, seqpos : int) -> rosetta.core.scoring.MultipoleElecResidueInfo
- placeholder_residue(...) from builtins.PyCapsule
- placeholder_residue(self : rosetta.core.scoring.MultipoleElecPoseInfo, seqpos : int) -> rosetta.core.conformation.Residue
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.MultipoleElecPoseInfo, i : int) -> rosetta.core.scoring.MultipoleElecResidueInfo
2. residue_info(self : rosetta.core.scoring.MultipoleElecPoseInfo, i : int) -> rosetta.core.scoring.MultipoleElecResidueInfo
- set_placeholder(...) from builtins.PyCapsule
- set_placeholder(self : rosetta.core.scoring.MultipoleElecPoseInfo, i : int, rsd : rosetta.core.conformation.Residue, info : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
- set_repack_list(...) from builtins.PyCapsule
- set_repack_list(self : rosetta.core.scoring.MultipoleElecPoseInfo, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.MultipoleElecPoseInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
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class MultipoleElecPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.MultipoleElecPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.MultipoleElecPotential, : rosetta.core.scoring.MultipoleElecPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- align_multipole_axes(...) from builtins.PyCapsule
- align_multipole_axes(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- align_residue_multipole_axes(...) from builtins.PyCapsule
- align_residue_multipole_axes(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, mp : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
called prior to scoring, eg
- amoeba_type_lookup(...) from builtins.PyCapsule
- amoeba_type_lookup(self : rosetta.core.scoring.MultipoleElecPotential, atomname : str, resname : str, variantname : str) -> int
Look up Amoeba type by resname/atomname/variant name
- assign_all_amoeba_types(...) from builtins.PyCapsule
- assign_all_amoeba_types(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- assign_residue_amoeba_type(...) from builtins.PyCapsule
- assign_residue_amoeba_type(self : rosetta.core.scoring.MultipoleElecPotential, rsd : rosetta.core.conformation.Residue, mp : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
called prior to scoring, eg
- build_frame_and_rotate(...) from builtins.PyCapsule
- build_frame_and_rotate(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, mp_param : rosetta.core.scoring.MultipoleParameter, orig_atom : int, mp : rosetta.core.scoring.MultipoleElecResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
Build the matrix to rotate from the local frame to the
global one.
- calculate_and_store_all_derivs(...) from builtins.PyCapsule
- calculate_and_store_all_derivs(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
- calculate_fixed_fields_for_polarization(...) from builtins.PyCapsule
- calculate_fixed_fields_for_polarization(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Get the electric field due to permanent multipoles
- calculate_induced_fields_for_polarization(...) from builtins.PyCapsule
- calculate_induced_fields_for_polarization(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Get the electric field due to permanent multipoles
- calculate_res_res_fixed_fields_for_polarization(...) from builtins.PyCapsule
- calculate_res_res_fixed_fields_for_polarization(self : rosetta.core.scoring.MultipoleElecPotential, rsd1 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.MultipoleElecResidueInfo, rsd2 : rosetta.core.conformation.Residue, mp2 : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
- calculate_res_res_induced_fields_for_polarization(...) from builtins.PyCapsule
- calculate_res_res_induced_fields_for_polarization(self : rosetta.core.scoring.MultipoleElecPotential, rsd1 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.MultipoleElecResidueInfo, rsd2 : rosetta.core.conformation.Residue, mp2 : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
- clear_induced_fields(...) from builtins.PyCapsule
- clear_induced_fields(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Zero out the fields due to induced dipoles
- determine_polarization_groups(...) from builtins.PyCapsule
- determine_polarization_groups(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.MultipoleElecPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.MultipoleElecResidueInfo, mp2 : rosetta.core.scoring.MultipoleElecResidueInfo, pose : rosetta.core.pose.Pose, factor : float, r1_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- find_params_and_neighbors(...) from builtins.PyCapsule
- find_params_and_neighbors(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, mp_param : rosetta.core.scoring.MultipoleParameter, mp : rosetta.core.scoring.MultipoleElecResidueInfo, rsd : rosetta.core.conformation.Residue, j : int, this_type : int) -> NoneType
Find the appropriate multipole params and axis atoms
- get_effective_radii(...) from builtins.PyCapsule
- get_effective_radii(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Get the effective radii for Generalized Kirkwood
- get_polarization_from_fields(...) from builtins.PyCapsule
- get_polarization_from_fields(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Get the electric field due to permanent multipoles
- get_res_res_elecE(...) from builtins.PyCapsule
- get_res_res_elecE(self : rosetta.core.scoring.MultipoleElecPotential, rsd1 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.MultipoleElecResidueInfo, rsd2 : rosetta.core.conformation.Residue, mp2 : rosetta.core.scoring.MultipoleElecResidueInfo) -> float
- get_rotamers_effective_radii(...) from builtins.PyCapsule
- get_rotamers_effective_radii(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, : rosetta.core.conformation.RotamerSetBase) -> NoneType
Get the effective radii for Generalized Kirkwood
- get_rotamers_multipole_info(...) from builtins.PyCapsule
- get_rotamers_multipole_info(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, : rosetta.core.conformation.RotamerSetBase) -> NoneType
Get the amoeba info for rotamers
- get_single_rotamer_effective_radii(...) from builtins.PyCapsule
- get_single_rotamer_effective_radii(self : rosetta.core.scoring.MultipoleElecPotential, rsd1 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, mp_info : rosetta.core.scoring.MultipoleElecPoseInfo, mp1 : rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
Get the effective radii for Generalized Kirkwood
- induce_polarizable_dipoles(...) from builtins.PyCapsule
- induce_polarizable_dipoles(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- read_in_amoeba_parameters(...) from builtins.PyCapsule
- read_in_amoeba_parameters(rosetta.core.scoring.MultipoleElecPotential) -> NoneType
read in parameters for amoeba and mappings between
Rosetta residues/atoms and Amoeba types
- read_in_multipole_parameters(...) from builtins.PyCapsule
- read_in_multipole_parameters(rosetta.core.scoring.MultipoleElecPotential) -> NoneType
read in multipole parameters for amoeba types
- relax_induced_dipoles(...) from builtins.PyCapsule
- relax_induced_dipoles(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, relax : float) -> float
Copies over induced dipoles to storage
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
- store_induced_dipoles(...) from builtins.PyCapsule
- store_induced_dipoles(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose) -> NoneType
Copies over induced dipoles to storage
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.MultipoleElecPotential, pose : rosetta.core.pose.Pose, seqpos : int) -> NoneType
Data descriptors defined here:
- Ep
- Ew
- bohr
- use_gen_kirkwood
- use_polarization
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class MultipoleElecResidueInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- MultipoleElecResidueInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- Efield_fixed(...) from builtins.PyCapsule
- Efield_fixed(*args, **kwargs)
Overloaded function.
1. Efield_fixed(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
2. Efield_fixed(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
- Efield_induced(...) from builtins.PyCapsule
- Efield_induced(*args, **kwargs)
Overloaded function.
1. Efield_induced(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
2. Efield_induced(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
- Efield_rf_fixed(...) from builtins.PyCapsule
- Efield_rf_fixed(*args, **kwargs)
Overloaded function.
1. Efield_rf_fixed(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
2. Efield_rf_fixed(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
- Efield_rf_induced(...) from builtins.PyCapsule
- Efield_rf_induced(*args, **kwargs)
Overloaded function.
1. Efield_rf_induced(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
2. Efield_rf_induced(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_numeric_xyzVector_double_t
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(self : handle, rsd : rosetta.core.conformation.Residue) -> NoneType
3. __init__(handle, rosetta.core.scoring.MultipoleElecResidueInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MultipoleElecResidueInfo, : rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.core.scoring.MultipoleElecResidueInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.basic.datacache.CacheableData
- const_my_group(...) from builtins.PyCapsule
- const_my_group(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.utility.vector1_core_id_AtomID
- coord_frame_ref(...) from builtins.PyCapsule
- coord_frame_ref(*args, **kwargs)
Overloaded function.
1. coord_frame_ref(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_core_id_AtomID
2. coord_frame_ref(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.core.id.AtomID
- copy_clone(...) from builtins.PyCapsule
- copy_clone(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.core.scoring.MultipoleElecResidueInfo
- dipole(...) from builtins.PyCapsule
- dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- induced_dipole(...) from builtins.PyCapsule
- induced_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- induced_rf_dipole(...) from builtins.PyCapsule
- induced_rf_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.MultipoleElecResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
- local_coord_matrix(...) from builtins.PyCapsule
- local_coord_matrix(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzMatrix_double_t
- monopole(...) from builtins.PyCapsule
- monopole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> float
- mp_param(...) from builtins.PyCapsule
- mp_param(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm1 : int) -> core::scoring::MultipoleParameter
- my_group(...) from builtins.PyCapsule
- my_group(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.utility.vector1_core_id_AtomID
- my_local_coord_frame(...) from builtins.PyCapsule
- my_local_coord_frame(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.utility.vector1_core_id_AtomID
- nonconst_dipole(...) from builtins.PyCapsule
- nonconst_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- nonconst_induced_dipole(...) from builtins.PyCapsule
- nonconst_induced_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- nonconst_induced_rf_dipole(...) from builtins.PyCapsule
- nonconst_induced_rf_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- nonconst_monopole(...) from builtins.PyCapsule
- nonconst_monopole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> float
- nonconst_mp_param(...) from builtins.PyCapsule
- nonconst_mp_param(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm1 : int) -> core::scoring::MultipoleParameter
- nonconst_quadrupole(...) from builtins.PyCapsule
- nonconst_quadrupole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzMatrix_double_t
- nonconst_rKirkwood(...) from builtins.PyCapsule
- nonconst_rKirkwood(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> float
- nonconst_rosetta_res_type(...) from builtins.PyCapsule
- nonconst_rosetta_res_type(rosetta.core.scoring.MultipoleElecResidueInfo) -> str
- nonconst_stored_induced_dipole(...) from builtins.PyCapsule
- nonconst_stored_induced_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- nonconst_stored_induced_rf_dipole(...) from builtins.PyCapsule
- nonconst_stored_induced_rf_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- quadrupole(...) from builtins.PyCapsule
- quadrupole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzMatrix_double_t
- rKirkwood(...) from builtins.PyCapsule
- rKirkwood(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> float
- rosetta_res_type(...) from builtins.PyCapsule
- rosetta_res_type(rosetta.core.scoring.MultipoleElecResidueInfo) -> str
- set_coord_frame_ref(...) from builtins.PyCapsule
- set_coord_frame_ref(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int, in_val : rosetta.core.id.AtomID) -> NoneType
- set_type(...) from builtins.PyCapsule
- set_type(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int, in_val : int) -> NoneType
- stored_induced_dipole(...) from builtins.PyCapsule
- stored_induced_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- stored_induced_rf_dipole(...) from builtins.PyCapsule
- stored_induced_rf_dipole(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> rosetta.numeric.xyzVector_double_t
- type(...) from builtins.PyCapsule
- type(*args, **kwargs)
Overloaded function.
1. type(rosetta.core.scoring.MultipoleElecResidueInfo) -> rosetta.utility.vector1_unsigned_long
2. type(self : rosetta.core.scoring.MultipoleElecResidueInfo, atm : int) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
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class MultipoleElecRotamerSetInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- MultipoleElecRotamerSetInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.MultipoleElecRotamerSetInfo) -> NoneType
2. __init__(self : handle, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MultipoleElecRotamerSetInfo, : rosetta.core.scoring.MultipoleElecRotamerSetInfo) -> rosetta.core.scoring.MultipoleElecRotamerSetInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MultipoleElecRotamerSetInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.MultipoleElecRotamerSetInfo, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
dont forget to 0 the born_radii
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.MultipoleElecRotamerSetInfo, i : int) -> rosetta.core.scoring.MultipoleElecResidueInfo
2. residue_info(self : rosetta.core.scoring.MultipoleElecRotamerSetInfo, i : int) -> rosetta.core.scoring.MultipoleElecResidueInfo
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.MultipoleElecRotamerSetInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
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class MultipoleParameter(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : rosetta.core.scoring.MultipoleParameter, coord_type_in : rosetta.core.scoring.MultipoleAxisType, atom_type_in : rosetta.utility.vector1_unsigned_long, chirality_sign_in : float, monopole_in : float, dipole_in : rosetta.numeric.xyzVector_double_t, quadrupole_in : rosetta.numeric.xyzMatrix_double_t) -> NoneType
2. __init__(self : rosetta.core.scoring.MultipoleParameter, : rosetta.core.scoring.MultipoleParameter) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.MultipoleParameter, : rosetta.core.scoring.MultipoleParameter) -> rosetta.core.scoring.MultipoleParameter
- atom_type(...) from builtins.PyCapsule
- atom_type(rosetta.core.scoring.MultipoleParameter) -> rosetta.utility.vector1_unsigned_long
- chirality_sign(...) from builtins.PyCapsule
- chirality_sign(rosetta.core.scoring.MultipoleParameter) -> float
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.MultipoleParameter) -> rosetta.core.scoring.MultipoleParameter
- coord_type(...) from builtins.PyCapsule
- coord_type(rosetta.core.scoring.MultipoleParameter) -> rosetta.core.scoring.MultipoleAxisType
- dipole(...) from builtins.PyCapsule
- dipole(rosetta.core.scoring.MultipoleParameter) -> rosetta.numeric.xyzVector_double_t
- monopole(...) from builtins.PyCapsule
- monopole(rosetta.core.scoring.MultipoleParameter) -> float
- my_group_members(...) from builtins.PyCapsule
- my_group_members(rosetta.core.scoring.MultipoleParameter) -> rosetta.utility.vector1_unsigned_long
- pdamp(...) from builtins.PyCapsule
- pdamp(rosetta.core.scoring.MultipoleParameter) -> float
- polarity(...) from builtins.PyCapsule
- polarity(rosetta.core.scoring.MultipoleParameter) -> float
- quadrupole(...) from builtins.PyCapsule
- quadrupole(rosetta.core.scoring.MultipoleParameter) -> rosetta.numeric.xyzMatrix_double_t
- thole(...) from builtins.PyCapsule
- thole(rosetta.core.scoring.MultipoleParameter) -> float
|
class NeighborList(builtins.object) |
|
//////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : rosetta.core.scoring.NeighborList, domain_map : ObjexxFCL::FArray1D<int>, XX_cutoff : float, XH_cutoff : float, HH_cutoff : float) -> NoneType
2. __init__(self : rosetta.core.scoring.NeighborList, : rosetta.core.scoring.NeighborList) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- atom_neighbors(...) from builtins.PyCapsule
- atom_neighbors(*args, **kwargs)
Overloaded function.
1. atom_neighbors(self : rosetta.core.scoring.NeighborList, pos : int, atomno : int) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
2. atom_neighbors(self : rosetta.core.scoring.NeighborList, id : rosetta.core.id.AtomID) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
- check_domain_map(...) from builtins.PyCapsule
- check_domain_map(self : rosetta.core.scoring.NeighborList, domain_map_in : ObjexxFCL::FArray1D<int>) -> NoneType
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.NeighborList) -> NoneType
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.NeighborList) -> rosetta.core.scoring.NeighborList
- disable_auto_update(...) from builtins.PyCapsule
- disable_auto_update(rosetta.core.scoring.NeighborList) -> NoneType
- domain_map(...) from builtins.PyCapsule
- domain_map(rosetta.core.scoring.NeighborList) -> ObjexxFCL::FArray1D<int>
- intrares_upper_atom_neighbors(...) from builtins.PyCapsule
- intrares_upper_atom_neighbors(*args, **kwargs)
Overloaded function.
1. intrares_upper_atom_neighbors(self : rosetta.core.scoring.NeighborList, pos : int, atomno : int) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
2. intrares_upper_atom_neighbors(self : rosetta.core.scoring.NeighborList, id : rosetta.core.id.AtomID) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
- set_auto_update(...) from builtins.PyCapsule
- set_auto_update(self : rosetta.core.scoring.NeighborList, move_tolerance : float) -> NoneType
- upper_atom_neighbors(...) from builtins.PyCapsule
- upper_atom_neighbors(*args, **kwargs)
Overloaded function.
1. upper_atom_neighbors(self : rosetta.core.scoring.NeighborList, pos : int, atomno : int) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
2. upper_atom_neighbors(self : rosetta.core.scoring.NeighborList, id : rosetta.core.id.AtomID) -> rosetta.utility.vector1_core_scoring_AtomNeighbor
|
class OmegaTether(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.OmegaTether) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.OmegaTether, : rosetta.core.scoring.OmegaTether) -> rosetta.core.scoring.OmegaTether
- eval_omega_score_all(...) from builtins.PyCapsule
- eval_omega_score_all(self : rosetta.core.scoring.OmegaTether, pose : rosetta.core.pose.Pose, scorefxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- eval_omega_score_residue(...) from builtins.PyCapsule
- eval_omega_score_residue(*args, **kwargs)
Overloaded function.
1. eval_omega_score_residue(self : rosetta.core.scoring.OmegaTether, res_aa : rosetta.core.chemical.AA, omega : float, phi : float, psi : float) -> float
2. eval_omega_score_residue(self : rosetta.core.scoring.OmegaTether, res : rosetta.core.conformation.Residue, energy : float, denergy_domega : float, denergy_dphi : float, denergy_dpsi : float) -> NoneType
3. eval_omega_score_residue(self : rosetta.core.scoring.OmegaTether, res_aa : rosetta.core.chemical.AA, omega : float, phi : float, psi : float, energy : float, denergy_domega : float, denergy_dphi : float, denergy_dpsi : float) -> NoneType
- omega_index(...) from builtins.PyCapsule
- omega_index(self : rosetta.core.scoring.OmegaTether, rsd : rosetta.core.conformation.Residue) -> int
Returns the mainchain torsion index corresponding to "omega".
Should be 3 for alpha amino acids, 4 for beta amino acids.
Vikram K. Mulligan (vmullig.edu)
- phi_index(...) from builtins.PyCapsule
- phi_index(self : rosetta.core.scoring.OmegaTether, rsd : rosetta.core.conformation.Residue) -> int
Returns the mainchain torsion index corresponding to "phi".
Generally 1. Set to 2 for beta-amino acids so that derivatives are calculated
for the dihedral two spaces before the peptide bond.
Vikram K. Mulligan (vmullig.edu)
- psi_index(...) from builtins.PyCapsule
- psi_index(self : rosetta.core.scoring.OmegaTether, rsd : rosetta.core.conformation.Residue) -> int
Returns the mainchain torsion index corresponding to "psi".
Generally 2 (alpha-amino acids) or 3 (beta-amino acids).
Vikram K. Mulligan (vmullig.edu)
|
class OneToAllEnergyContainer(LREnergyContainer) |
|
//////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- OneToAllEnergyContainer
- LREnergyContainer
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, fixed_res_idx : int, size_in : int, score_type_in : rosetta.core.scoring.ScoreType) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- any_neighbors_for_residue(...) from builtins.PyCapsule
- any_neighbors_for_residue(self : rosetta.core.scoring.OneToAllEnergyContainer, : int) -> bool
- any_upper_neighbors_for_residue(...) from builtins.PyCapsule
- any_upper_neighbors_for_residue(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> bool
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.OneToAllEnergyContainer, : rosetta.core.scoring.OneToAllEnergyContainer) -> rosetta.core.scoring.OneToAllEnergyContainer
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.OneToAllEnergyContainer) -> rosetta.core.scoring.LREnergyContainer
- const_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_neighbor_iterator_begin(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
///////////////// const versions
- const_neighbor_iterator_end(...) from builtins.PyCapsule
- const_neighbor_iterator_end(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_begin(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_end(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_end(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- empty(...) from builtins.PyCapsule
- empty(rosetta.core.scoring.OneToAllEnergyContainer) -> bool
- fixed(...) from builtins.PyCapsule
- fixed(rosetta.core.scoring.OneToAllEnergyContainer) -> int
- neighbor_iterator_begin(...) from builtins.PyCapsule
- neighbor_iterator_begin(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
///////////////// non-const versions
- neighbor_iterator_end(...) from builtins.PyCapsule
- neighbor_iterator_end(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.scoring.OneToAllEnergyContainer, size_in : int) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.OneToAllEnergyContainer) -> int
- upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- upper_neighbor_iterator_begin(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- upper_neighbor_iterator_end(...) from builtins.PyCapsule
- upper_neighbor_iterator_end(self : rosetta.core.scoring.OneToAllEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
|
class OneToAllNeighborConstIterator(ResidueNeighborConstIterator) |
|
//////////////////////////////////////////////////// |
|
- Method resolution order:
- OneToAllNeighborConstIterator
- ResidueNeighborConstIterator
- builtins.object
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.OneToAllNeighborConstIterator, other : rosetta.core.scoring.ResidueNeighborConstIterator) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, pos1_in : int, pos2_in : int, operating_on_pos1_in : bool, st : rosetta.core.scoring.ScoreType, table_in : rosetta.utility.vector1_double, computed_in : rosetta.utility.vector1_bool) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.OneToAllNeighborConstIterator, other : rosetta.core.scoring.ResidueNeighborConstIterator) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- accumulate_energy(...) from builtins.PyCapsule
- accumulate_energy(self : rosetta.core.scoring.OneToAllNeighborConstIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.OneToAllNeighborConstIterator, src : rosetta.core.scoring.ResidueNeighborConstIterator) -> rosetta.core.scoring.ResidueNeighborConstIterator
- energy_computed(...) from builtins.PyCapsule
- energy_computed(rosetta.core.scoring.OneToAllNeighborConstIterator) -> bool
- lower_neighbor_id(...) from builtins.PyCapsule
- lower_neighbor_id(rosetta.core.scoring.OneToAllNeighborConstIterator) -> int
- neighbor_id(...) from builtins.PyCapsule
- neighbor_id(rosetta.core.scoring.OneToAllNeighborConstIterator) -> int
- plus_plus(...) from builtins.PyCapsule
- plus_plus(rosetta.core.scoring.OneToAllNeighborConstIterator) -> rosetta.core.scoring.ResidueNeighborConstIterator
- residue_iterated_on(...) from builtins.PyCapsule
- residue_iterated_on(rosetta.core.scoring.OneToAllNeighborConstIterator) -> int
- retrieve_energy(...) from builtins.PyCapsule
- retrieve_energy(self : rosetta.core.scoring.OneToAllNeighborConstIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- upper_neighbor_id(...) from builtins.PyCapsule
- upper_neighbor_id(rosetta.core.scoring.OneToAllNeighborConstIterator) -> int
|
class OneToAllNeighborIterator(ResidueNeighborIterator) |
|
//////////////////////////////////////////////////// |
|
- Method resolution order:
- OneToAllNeighborIterator
- ResidueNeighborIterator
- builtins.object
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.OneToAllNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, pos1_in : int, pos2_in : int, operating_on_pos1_in : bool, st : rosetta.core.scoring.ScoreType, table_in : rosetta.utility.vector1_double, computed_in : rosetta.utility.vector1_bool) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.OneToAllNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- accumulate_energy(...) from builtins.PyCapsule
- accumulate_energy(self : rosetta.core.scoring.OneToAllNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.OneToAllNeighborIterator, src : rosetta.core.scoring.ResidueNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- energy_computed(...) from builtins.PyCapsule
- energy_computed(rosetta.core.scoring.OneToAllNeighborIterator) -> bool
- lower_neighbor_id(...) from builtins.PyCapsule
- lower_neighbor_id(rosetta.core.scoring.OneToAllNeighborIterator) -> int
- mark_energy_computed(...) from builtins.PyCapsule
- mark_energy_computed(rosetta.core.scoring.OneToAllNeighborIterator) -> NoneType
- mark_energy_uncomputed(...) from builtins.PyCapsule
- mark_energy_uncomputed(rosetta.core.scoring.OneToAllNeighborIterator) -> NoneType
- neighbor_id(...) from builtins.PyCapsule
- neighbor_id(rosetta.core.scoring.OneToAllNeighborIterator) -> int
- plus_plus(...) from builtins.PyCapsule
- plus_plus(rosetta.core.scoring.OneToAllNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- residue_iterated_on(...) from builtins.PyCapsule
- residue_iterated_on(rosetta.core.scoring.OneToAllNeighborIterator) -> int
- retrieve_energy(...) from builtins.PyCapsule
- retrieve_energy(self : rosetta.core.scoring.OneToAllNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- save_energy(...) from builtins.PyCapsule
- save_energy(self : rosetta.core.scoring.OneToAllNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- upper_neighbor_id(...) from builtins.PyCapsule
- upper_neighbor_id(rosetta.core.scoring.OneToAllNeighborIterator) -> int
|
class PDatom(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.PDatom) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PDatom, : rosetta.core.scoring.PDatom) -> rosetta.core.scoring.PDatom
- atom(...) from builtins.PyCapsule
- atom(rosetta.core.scoring.PDatom) -> int
- nonconst_atom(...) from builtins.PyCapsule
- nonconst_atom(rosetta.core.scoring.PDatom) -> int
- nonconst_rad(...) from builtins.PyCapsule
- nonconst_rad(rosetta.core.scoring.PDatom) -> float
- nonconst_rad2(...) from builtins.PyCapsule
- nonconst_rad2(rosetta.core.scoring.PDatom) -> float
- nonconst_res(...) from builtins.PyCapsule
- nonconst_res(rosetta.core.scoring.PDatom) -> int
- nonconst_xyz(...) from builtins.PyCapsule
- nonconst_xyz(rosetta.core.scoring.PDatom) -> rosetta.numeric.xyzVector_double_t
- rad(...) from builtins.PyCapsule
- rad(rosetta.core.scoring.PDatom) -> float
- rad2(...) from builtins.PyCapsule
- rad2(rosetta.core.scoring.PDatom) -> float
- res(...) from builtins.PyCapsule
- res(rosetta.core.scoring.PDatom) -> int
- vertices(...) from builtins.PyCapsule
- vertices(rosetta.core.scoring.PDatom) -> rosetta.std.list_std_shared_ptr_core_scoring_PDvertex_std_allocator_std_shared_ptr_core_scoring_PDvertex_t
- xyz(...) from builtins.PyCapsule
- xyz(rosetta.core.scoring.PDatom) -> rosetta.numeric.xyzVector_double_t
|
class PQR(builtins.object) |
|
-------------------------------------------------------------------------------------
PQR |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : rosetta.core.scoring.PQR, pose : rosetta.core.pose.Pose, natoms : int, charged_residues : rosetta.std.map_std_string_bool) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PQR, : rosetta.core.scoring.PQR) -> rosetta.core.scoring.PQR
- get_natoms(...) from builtins.PyCapsule
- get_natoms(rosetta.core.scoring.PQR) -> int
Data descriptors defined here:
- charge
- natoms_
- radius
- x
- y
- z
|
class P_AA(builtins.object) |
| |
Methods defined here:
- P_AA_energy(...) from builtins.PyCapsule
- P_AA_energy(self : rosetta.core.scoring.P_AA, : rosetta.core.conformation.Residue) -> float
Probability energies for P(aa)
- P_AA_pp_energy(...) from builtins.PyCapsule
- P_AA_pp_energy(*args, **kwargs)
Overloaded function.
1. P_AA_pp_energy(self : rosetta.core.scoring.P_AA, : rosetta.core.conformation.Residue) -> float
2. P_AA_pp_energy(self : rosetta.core.scoring.P_AA, aa : rosetta.core.chemical.AA, phi : float, psi : float) -> float
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.P_AA) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.P_AA, : rosetta.core.scoring.P_AA) -> rosetta.core.scoring.P_AA
- get_Paa_pp_deriv(...) from builtins.PyCapsule
- get_Paa_pp_deriv(self : rosetta.core.scoring.P_AA, res : rosetta.core.conformation.Residue, tor_id : rosetta.core.id.TorsionID) -> float
|
class PairEPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.PairEPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.PairEPotential, : rosetta.core.scoring.PairEPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PairEPotential, : rosetta.core.scoring.PairEPotential) -> rosetta.core.scoring.PairEPotential
- pair_term_energy(...) from builtins.PyCapsule
- pair_term_energy(self : rosetta.core.scoring.PairEPotential, res1 : rosetta.core.conformation.Residue, res1_num_10A_neighbors : int, res2 : rosetta.core.conformation.Residue, res2_num_10A_neighbors : int) -> float
- pair_term_energy_and_deriv(...) from builtins.PyCapsule
- pair_term_energy_and_deriv(self : rosetta.core.scoring.PairEPotential, res1 : rosetta.core.conformation.Residue, res1_num_10A_neighbors : int, res2 : rosetta.core.conformation.Residue, res2_num_10A_neighbors : int, dpairE_dr : float) -> float
- pair_term_energy_exists(...) from builtins.PyCapsule
- pair_term_energy_exists(self : rosetta.core.scoring.PairEPotential, rsd : rosetta.core.conformation.Residue) -> bool
- range(...) from builtins.PyCapsule
- range(rosetta.core.scoring.PairEPotential) -> float
|
class PoissonBoltzmannPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.PoissonBoltzmannPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.PoissonBoltzmannPotential, : rosetta.core.scoring.PoissonBoltzmannPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PoissonBoltzmannPotential, : rosetta.core.scoring.PoissonBoltzmannPotential) -> rosetta.core.scoring.PoissonBoltzmannPotential
- cart2idx(...) from builtins.PyCapsule
- cart2idx(self : rosetta.core.scoring.PoissonBoltzmannPotential, cartX : rosetta.numeric.xyzVector_double_t, idxX : rosetta.numeric.xyzVector_double_t) -> NoneType
///////////////////////////////
///////////////////////////////
- eval_PB_energy_residue(...) from builtins.PyCapsule
- eval_PB_energy_residue(self : rosetta.core.scoring.PoissonBoltzmannPotential, rsd : rosetta.core.conformation.Residue, PB_energy_residue : float, PB_energy_backbone : float, PB_energy_sidechain : float, PB_burial_weight : float) -> NoneType
- get_potential(...) from builtins.PyCapsule
- get_potential(self : rosetta.core.scoring.PoissonBoltzmannPotential, potential : ObjexxFCL::FArray3D<double>, cartX : rosetta.numeric.xyzVector_double_t) -> float
- lower_bound(...) from builtins.PyCapsule
- lower_bound(rosetta.core.scoring.PoissonBoltzmannPotential) -> rosetta.numeric.xyzVector_double_t
- out_of_bounds(...) from builtins.PyCapsule
- out_of_bounds(self : rosetta.core.scoring.PoissonBoltzmannPotential, cartX : rosetta.numeric.xyzVector_double_t) -> bool
- solve_pb(...) from builtins.PyCapsule
- solve_pb(self : rosetta.core.scoring.PoissonBoltzmannPotential, pose : rosetta.core.pose.Pose, state_tag : str, is_residue_charged_by_name : rosetta.std.map_std_string_bool) -> NoneType
Execute ABPS to freshly compute the electrotatic field.
The pose
Arbitrary string for generating APBS files. e.g. The current energy state.
Which residues are charged? The key is the residue name.
- upper_bound(...) from builtins.PyCapsule
- upper_bound(rosetta.core.scoring.PoissonBoltzmannPotential) -> rosetta.numeric.xyzVector_double_t
|
class PolymerBondedEnergyContainer(LREnergyContainer) |
|
//////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- PolymerBondedEnergyContainer
- LREnergyContainer
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, pose : rosetta.core.pose.Pose, score_type_in : rosetta.utility.vector1_core_scoring_ScoreType) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- any_neighbors_for_residue(...) from builtins.PyCapsule
- any_neighbors_for_residue(self : rosetta.core.scoring.PolymerBondedEnergyContainer, : int) -> bool
- any_upper_neighbors_for_residue(...) from builtins.PyCapsule
- any_upper_neighbors_for_residue(self : rosetta.core.scoring.PolymerBondedEnergyContainer, : int) -> bool
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PolymerBondedEnergyContainer, : rosetta.core.scoring.PolymerBondedEnergyContainer) -> rosetta.core.scoring.PolymerBondedEnergyContainer
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.PolymerBondedEnergyContainer) -> rosetta.core.scoring.LREnergyContainer
- const_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_neighbor_iterator_begin(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_neighbor_iterator_end(...) from builtins.PyCapsule
- const_neighbor_iterator_end(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_begin(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- const_upper_neighbor_iterator_end(...) from builtins.PyCapsule
- const_upper_neighbor_iterator_end(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborConstIterator
- empty(...) from builtins.PyCapsule
- empty(rosetta.core.scoring.PolymerBondedEnergyContainer) -> bool
- get_computed(...) from builtins.PyCapsule
- get_computed(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resnum : int) -> bool
- get_energy(...) from builtins.PyCapsule
- get_energy(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resnum : int, scoreterm : int) -> float
- is_valid(...) from builtins.PyCapsule
- is_valid(self : rosetta.core.scoring.PolymerBondedEnergyContainer, pose : rosetta.core.pose.Pose) -> bool
Is this PolymerBondedEnergyContainer properly set up for the pose?
Vikram K. Mulligan (vmullig.edu).
- neighbor_iterator_begin(...) from builtins.PyCapsule
- neighbor_iterator_begin(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
///////////////// non-const versions
- neighbor_iterator_end(...) from builtins.PyCapsule
- neighbor_iterator_end(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- score_types(...) from builtins.PyCapsule
- score_types(rosetta.core.scoring.PolymerBondedEnergyContainer) -> rosetta.utility.vector1_core_scoring_ScoreType
- set_computed(...) from builtins.PyCapsule
- set_computed(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resnum : int, val : bool) -> NoneType
- set_energy(...) from builtins.PyCapsule
- set_energy(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resnum : int, scoreterm : int, E : float) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.PolymerBondedEnergyContainer) -> int
- upper_neighbor_iterator_begin(...) from builtins.PyCapsule
- upper_neighbor_iterator_begin(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
- upper_neighbor_iterator_end(...) from builtins.PyCapsule
- upper_neighbor_iterator_end(self : rosetta.core.scoring.PolymerBondedEnergyContainer, resid : int) -> rosetta.core.scoring.ResidueNeighborIterator
Methods inherited from LREnergyContainer:
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.scoring.LREnergyContainer, : int) -> NoneType
|
class PolymerBondedNeighborIterator(ResidueNeighborIterator) |
|
//////////////////////////////////////////////////// |
|
- Method resolution order:
- PolymerBondedNeighborIterator
- ResidueNeighborIterator
- builtins.object
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(self : rosetta.core.scoring.PolymerBondedNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, base_in : int, positions_in : rosetta.utility.vector1_unsigned_long, parent : core::scoring::PolymerBondedEnergyContainer) -> NoneType
- __ne__(...) from builtins.PyCapsule
- __ne__(self : rosetta.core.scoring.PolymerBondedNeighborIterator, other : rosetta.core.scoring.ResidueNeighborIterator) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- accumulate_energy(...) from builtins.PyCapsule
- accumulate_energy(self : rosetta.core.scoring.PolymerBondedNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.PolymerBondedNeighborIterator, src : rosetta.core.scoring.ResidueNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- energy_computed(...) from builtins.PyCapsule
- energy_computed(rosetta.core.scoring.PolymerBondedNeighborIterator) -> bool
- lower_neighbor_id(...) from builtins.PyCapsule
- lower_neighbor_id(rosetta.core.scoring.PolymerBondedNeighborIterator) -> int
- mark_energy_computed(...) from builtins.PyCapsule
- mark_energy_computed(rosetta.core.scoring.PolymerBondedNeighborIterator) -> NoneType
- mark_energy_uncomputed(...) from builtins.PyCapsule
- mark_energy_uncomputed(rosetta.core.scoring.PolymerBondedNeighborIterator) -> NoneType
- neighbor_id(...) from builtins.PyCapsule
- neighbor_id(rosetta.core.scoring.PolymerBondedNeighborIterator) -> int
- plus_plus(...) from builtins.PyCapsule
- plus_plus(rosetta.core.scoring.PolymerBondedNeighborIterator) -> rosetta.core.scoring.ResidueNeighborIterator
- residue_iterated_on(...) from builtins.PyCapsule
- residue_iterated_on(rosetta.core.scoring.PolymerBondedNeighborIterator) -> int
- retrieve_energy(...) from builtins.PyCapsule
- retrieve_energy(self : rosetta.core.scoring.PolymerBondedNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- save_energy(...) from builtins.PyCapsule
- save_energy(self : rosetta.core.scoring.PolymerBondedNeighborIterator, emap : rosetta.core.scoring.EMapVector) -> NoneType
- upper_neighbor_id(...) from builtins.PyCapsule
- upper_neighbor_id(rosetta.core.scoring.PolymerBondedNeighborIterator) -> int
|
class ProQPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.ProQPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.ProQPotential, : rosetta.core.scoring.ProQPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ProQPotential, : rosetta.core.scoring.ProQPotential) -> rosetta.core.scoring.ProQPotential
- num_features_proq2(...) from builtins.PyCapsule
- num_features_proq2(rosetta.core.scoring.ProQPotential) -> int
- num_features_proqm(...) from builtins.PyCapsule
- num_features_proqm(rosetta.core.scoring.ProQPotential) -> int
- score(...) from builtins.PyCapsule
- score(*args, **kwargs)
Overloaded function.
1. score(self : rosetta.core.scoring.ProQPotential, pose : rosetta.core.pose.Pose, feature_vector : ObjexxFCL::FArray2D<double>, score : ObjexxFCL::FArray1D<double>) -> NoneType
2. score(self : rosetta.core.scoring.ProQPotential, pose : rosetta.core.pose.Pose, feature_vector : ObjexxFCL::FArray2D<double>, score : ObjexxFCL::FArray1D<double>, ProQ2 : bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.ProQPotential, pose : rosetta.core.pose.Pose) -> NoneType
|
class RDC(builtins.object) |
|
////////////////////////////////////////////// |
|
Methods defined here:
- Dconst(...) from builtins.PyCapsule
- Dconst(rosetta.core.scoring.RDC) -> float
- Jcomputed(...) from builtins.PyCapsule
- Jcomputed(*args, **kwargs)
Overloaded function.
1. Jcomputed(rosetta.core.scoring.RDC) -> float
2. Jcomputed(rosetta.core.scoring.RDC) -> float
- Jdipolar(...) from builtins.PyCapsule
- Jdipolar(rosetta.core.scoring.RDC) -> float
- Reduced_Jdipolar(...) from builtins.PyCapsule
- Reduced_Jdipolar(rosetta.core.scoring.RDC) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.RDC) -> NoneType
2. __init__(rosetta.core.scoring.RDC, int, str, int, str, float) -> NoneType
doc
3. __init__(rosetta.core.scoring.RDC, int, str, int, str, float, float) -> NoneType
doc
4. __init__(self : rosetta.core.scoring.RDC, res1 : int, atom1 : str, res2 : int, atom2 : str, Jdipolar : float, weight : float, expid : int) -> NoneType
5. __init__(self : rosetta.core.scoring.RDC, : rosetta.core.scoring.RDC) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.RDC) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.RDC, : rosetta.core.scoring.RDC) -> rosetta.core.scoring.RDC
- atom1(...) from builtins.PyCapsule
- atom1(rosetta.core.scoring.RDC) -> str
- atom2(...) from builtins.PyCapsule
- atom2(rosetta.core.scoring.RDC) -> str
- expid(...) from builtins.PyCapsule
- expid(rosetta.core.scoring.RDC) -> int
- fij(...) from builtins.PyCapsule
- fij(rosetta.core.scoring.RDC) -> rosetta.numeric.xyzVector_double_t
- fixed_dist(...) from builtins.PyCapsule
- fixed_dist(rosetta.core.scoring.RDC) -> float
- get_RDC_data_type(...) from builtins.PyCapsule
- get_RDC_data_type(self : rosetta.core.scoring.RDC, atom1 : str, atom2 : str) -> rosetta.core.scoring.RDC_TYPE
which type of RDC pairing are we dealing with ?
- res1(...) from builtins.PyCapsule
- res1(rosetta.core.scoring.RDC) -> int
- res2(...) from builtins.PyCapsule
- res2(rosetta.core.scoring.RDC) -> int
- type(...) from builtins.PyCapsule
- type(rosetta.core.scoring.RDC) -> rosetta.core.scoring.RDC_TYPE
- weight(...) from builtins.PyCapsule
- weight(*args, **kwargs)
Overloaded function.
1. weight(rosetta.core.scoring.RDC) -> float
2. weight(self : rosetta.core.scoring.RDC, w_in : float) -> NoneType
Data descriptors defined here:
- Jdipolar_computed_
- fij_
Data and other attributes defined here:
- RDC_TYPE = <class 'rosetta.core.scoring.RDC.RDC_TYPE'>
- RDC_TYPE_CC = RDC_TYPE.RDC_TYPE_CC
- RDC_TYPE_CH = RDC_TYPE.RDC_TYPE_CH
- RDC_TYPE_CHN = RDC_TYPE.RDC_TYPE_CHN
- RDC_TYPE_NC = RDC_TYPE.RDC_TYPE_NC
- RDC_TYPE_NCA = RDC_TYPE.RDC_TYPE_NCA
- RDC_TYPE_NH = RDC_TYPE.RDC_TYPE_NH
|
class RDC_Rohl(builtins.object) |
|
////////////////////////////////////////////// |
|
Methods defined here:
- Jdipolar(...) from builtins.PyCapsule
- Jdipolar(rosetta.core.scoring.RDC_Rohl) -> float
- Reduced_Jdipolar(...) from builtins.PyCapsule
- Reduced_Jdipolar(rosetta.core.scoring.RDC_Rohl) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.RDC_Rohl) -> NoneType
2. __init__(rosetta.core.scoring.RDC_Rohl, int, int, float) -> NoneType
doc
3. __init__(self : rosetta.core.scoring.RDC_Rohl, type : int, res : int, Jdipolar : float, weight : float) -> NoneType
4. __init__(self : rosetta.core.scoring.RDC_Rohl, : rosetta.core.scoring.RDC_Rohl) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- fixed_dist(...) from builtins.PyCapsule
- fixed_dist(rosetta.core.scoring.RDC_Rohl) -> float
- invDcnst(...) from builtins.PyCapsule
- invDcnst(rosetta.core.scoring.RDC_Rohl) -> float
- res(...) from builtins.PyCapsule
- res(rosetta.core.scoring.RDC_Rohl) -> int
- type(...) from builtins.PyCapsule
- type(rosetta.core.scoring.RDC_Rohl) -> int
- weight(...) from builtins.PyCapsule
- weight(*args, **kwargs)
Overloaded function.
1. weight(rosetta.core.scoring.RDC_Rohl) -> float
2. weight(self : rosetta.core.scoring.RDC_Rohl, w_in : float) -> NoneType
|
class Rama_Table_Type(builtins.object) |
| |
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(rosetta.core.scoring.Rama_Table_Type, rosetta.core.scoring.Rama_Table_Type) -> bool
- __hash__(...) from builtins.PyCapsule
- __hash__(rosetta.core.scoring.Rama_Table_Type) -> int
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.Rama_Table_Type, int) -> NoneType
2. __init__(rosetta.core.scoring.Rama_Table_Type, int) -> NoneType
- __int__(...) from builtins.PyCapsule
- __int__(rosetta.core.scoring.Rama_Table_Type) -> int
- __ne__(...) from builtins.PyCapsule
- __ne__(rosetta.core.scoring.Rama_Table_Type, rosetta.core.scoring.Rama_Table_Type) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __repr__(...) from builtins.PyCapsule
- __repr__(rosetta.core.scoring.Rama_Table_Type) -> str
Data and other attributes defined here:
- end_of_ramatable_type_list = Rama_Table_Type.end_of_ramatable_type_list
- flat_d_aa_ramatable = Rama_Table_Type.flat_d_aa_ramatable
- flat_d_aa_ramatable_stringent = Rama_Table_Type.flat_d_aa_ramatable_stringent
- flat_l_aa_ramatable = Rama_Table_Type.flat_l_aa_ramatable
- flat_l_aa_ramatable_stringent = Rama_Table_Type.flat_l_aa_ramatable_stringent
- flat_symm_dl_aa_ramatable = Rama_Table_Type.flat_symm_dl_aa_ramatable
- flat_symm_dl_aa_ramatable_stringent = Rama_Table_Type.flat_symm_dl_aa_ramatable_stringent
- flat_symm_gly_ramatable = Rama_Table_Type.flat_symm_gly_ramatable
- flat_symm_gly_ramatable_stringent = Rama_Table_Type.flat_symm_gly_ramatable_stringent
- flat_symm_pro_ramatable = Rama_Table_Type.flat_symm_pro_ramatable
- flat_symm_pro_ramatable_stringent = Rama_Table_Type.flat_symm_pro_ramatable_stringent
- unknown_ramatable_type = Rama_Table_Type.end_of_ramatable_type_list
|
class Ramachandran(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.Ramachandran) -> NoneType
2. __init__(self : rosetta.core.scoring.Ramachandran, rama_map_filename : str, use_bicubic_interpolation : bool) -> NoneType
3. __init__(self : rosetta.core.scoring.Ramachandran, : rosetta.core.scoring.Ramachandran) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.Ramachandran, : rosetta.core.scoring.Ramachandran) -> rosetta.core.scoring.Ramachandran
- cdf_for_aa(...) from builtins.PyCapsule
- cdf_for_aa(self : rosetta.core.scoring.Ramachandran, aa : rosetta.core.chemical.AA) -> rosetta.utility.vector1_double
- cdf_for_aa_for_torsion_bin(...) from builtins.PyCapsule
- cdf_for_aa_for_torsion_bin(self : rosetta.core.scoring.Ramachandran, aa : rosetta.core.chemical.AA, : rosetta.core.conformation.ppo_torsion_bin) -> rosetta.utility.vector1_double
- draw_random_phi_psi_from_extra_cdf(...) from builtins.PyCapsule
- draw_random_phi_psi_from_extra_cdf(self : rosetta.core.scoring.Ramachandran, type : rosetta.core.scoring.Rama_Table_Type, phi : float, psi : float) -> NoneType
Pick a random phi, psi value from a custom Rama table.
The custom Rama table is lazily loaded, so this function
is necessarily non-const. By default, only the 20 canonical Rama
tables are loaded.
The type of custom rama table (an enum value).
Randomly-drawn phi value, biased by the custom rama
table.
Randomly-drawn psi value, biased by the custom rama
table.
Vikram K. Mulligan (vmullig.edu).
- eval_rama_score_all(...) from builtins.PyCapsule
- eval_rama_score_all(self : rosetta.core.scoring.Ramachandran, pose : rosetta.core.pose.Pose, scorefxn : rosetta.core.scoring.ScoreFunction) -> NoneType
////////////////////////////
- eval_rama_score_residue(...) from builtins.PyCapsule
- eval_rama_score_residue(*args, **kwargs)
Overloaded function.
1. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran, res : rosetta.core.conformation.Residue) -> float
2. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> float
3. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran, res : rosetta.core.conformation.Residue, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
4. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
5. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran, use_bicubic_interpolation : bool, rama_not_squared : bool, res_aa : rosetta.core.chemical.AA, phi : float, psi : float, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
- eval_rama_score_residue_nonstandard_connection(...) from builtins.PyCapsule
- eval_rama_score_residue_nonstandard_connection(self : rosetta.core.scoring.Ramachandran, mypose : rosetta.core.pose.Pose, res : rosetta.core.conformation.Residue, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
Function to evaluate the rama score for residues whose connection partners are not necessarily adjacent
in linear sequence (e.g. for backbone-cyclized peptides). Note that this assumes that rama is being used only
for scoring alpha-amino acids (L- or D-).
Vikram K. Mulligan
- get_custom_rama_table_filename(...) from builtins.PyCapsule
- get_custom_rama_table_filename(self : rosetta.core.scoring.Ramachandran, type : rosetta.core.scoring.Rama_Table_Type) -> str
Given a custom Rama table type, get the filename of the database file containing
the data.
Accesses the options system for this information.
Vikram K. Mulligan (vmullig.edu)
- get_l_equivalent(...) from builtins.PyCapsule
- get_l_equivalent(self : rosetta.core.scoring.Ramachandran, d_aa : rosetta.core.chemical.AA) -> rosetta.core.chemical.AA
- get_ramatable_name_by_type(...) from builtins.PyCapsule
- get_ramatable_name_by_type(self : rosetta.core.scoring.Ramachandran, type : rosetta.core.scoring.Rama_Table_Type) -> str
Given a Rama_Table_Type, return the name.
Vikram K. Mulligan (vmullig.edu)
- get_ramatable_type_by_name(...) from builtins.PyCapsule
- get_ramatable_type_by_name(self : rosetta.core.scoring.Ramachandran, name : str) -> rosetta.core.scoring.Rama_Table_Type
Given a Rama_Table_Type name, return the type.
Calls get_rama_table_name_by_type().
Vikram K. Mulligan (vmullig.edu)
- is_canonical_d_aminoacid(...) from builtins.PyCapsule
- is_canonical_d_aminoacid(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA) -> bool
- is_normally_connected(...) from builtins.PyCapsule
- is_normally_connected(self : rosetta.core.scoring.Ramachandran, res : rosetta.core.conformation.Residue) -> bool
Function to do a quick check that the upper connection is seqpos+1 and the lower connection is seqpos-1. Returns true if this is so, false otherwise.
Vikram K. Mulligan
- minimum_sampling_probability(...) from builtins.PyCapsule
- minimum_sampling_probability(rosetta.core.scoring.Ramachandran) -> float
- n_phi_bins(...) from builtins.PyCapsule
- n_phi_bins(rosetta.core.scoring.Ramachandran) -> int
- n_psi_bins(...) from builtins.PyCapsule
- n_psi_bins(rosetta.core.scoring.Ramachandran) -> int
- phipsi_in_allowed_rama(...) from builtins.PyCapsule
- phipsi_in_allowed_rama(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> bool
Return true if the given phi/psi pair is in the allowed space
sampled by uniform_phipsi_from_allowed_rama.
- phipsi_in_forbidden_rama(...) from builtins.PyCapsule
- phipsi_in_forbidden_rama(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> bool
Return false if the given phi/psi pair is in the allowed space
sampled by uniform_phipsi_from_allowed_rama.
- rama_power(...) from builtins.PyCapsule
- rama_power(rosetta.core.scoring.Ramachandran) -> float
Get rama_power value.
If used, rama values over 0 are raised to the Nth power. Unused by default.
Vikram K. Mulligan (vmullig.edu) and Brian Koepnick.
- rama_probability(...) from builtins.PyCapsule
- rama_probability(self : rosetta.core.scoring.Ramachandran, aa : rosetta.core.chemical.AA, phi : float, psi : float) -> float
- random_phipsi_from_rama(...) from builtins.PyCapsule
- random_phipsi_from_rama(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> NoneType
Generate random values for phi and psi, biased by the Ramachandran plot of a particular amino acid.
The amino acid in question.
Output phi value.
Output psi value.
- random_phipsi_from_rama_by_torsion_bin(...) from builtins.PyCapsule
- random_phipsi_from_rama_by_torsion_bin(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float, torsion_bin : rosetta.core.conformation.ppo_torsion_bin) -> NoneType
functions for torsion-bin specific but otherwise random phi/psi angles
Amelie Stein
- set_rama_power(...) from builtins.PyCapsule
- set_rama_power(self : rosetta.core.scoring.Ramachandran, setting : float) -> NoneType
Set rama_power value.
If used, rama values over 0 are raised to the Nth power. Unused by default.
Vikram K. Mulligan (vmullig.edu) and Brian Koepnick.
- set_use_rama_power(...) from builtins.PyCapsule
- set_use_rama_power(self : rosetta.core.scoring.Ramachandran, setting : bool) -> NoneType
Set whether we're using the rama_power option, which scales rama values over 0.
Vikram K. Mulligan (vmullig.edu) and Brian Koepnick.
- uniform_phipsi_from_allowed_rama(...) from builtins.PyCapsule
- uniform_phipsi_from_allowed_rama(self : rosetta.core.scoring.Ramachandran, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> NoneType
Return a phi/psi pair picked uniformly from the regions of rama
space with nonzero weight. Sampling with this method will not give a
rama distribution; it will give a flat distribution in only the allowed
regions of rama space.
- use_rama_power(...) from builtins.PyCapsule
- use_rama_power(rosetta.core.scoring.Ramachandran) -> bool
Get whether we're using the rama_power option, which scales rama values over 0.
Vikram K. Mulligan (vmullig.edu) and Brian Koepnick.
- write_rama_score_all(...) from builtins.PyCapsule
- write_rama_score_all(self : rosetta.core.scoring.Ramachandran, pose : rosetta.core.pose.Pose) -> NoneType
|
class Ramachandran2B(builtins.object) |
| |
Methods defined here:
- IdealizeRamaEnergy(...) from builtins.PyCapsule
- IdealizeRamaEnergy(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rama : float, drama_dphi : float, drama_dpsi : float, entropy : float, rama_for_res : ObjexxFCL::FArray2A<double>) -> NoneType
- RamaE(...) from builtins.PyCapsule
- RamaE(*args, **kwargs)
Overloaded function.
1. RamaE(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue) -> float
2. RamaE(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue, drama_dphi : float, drama_dpsi : float) -> float
3. RamaE(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rsd : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
- RamaE_Lower(...) from builtins.PyCapsule
- RamaE_Lower(*args, **kwargs)
Overloaded function.
1. RamaE_Lower(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue, neighbor : rosetta.core.chemical.AA) -> float
2. RamaE_Lower(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue, neighbor : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
3. RamaE_Lower(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rsd : rosetta.core.chemical.AA, neighbor : rosetta.core.chemical.AA) -> float
4. RamaE_Lower(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rsd : rosetta.core.chemical.AA, neighbor : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
- RamaE_Upper(...) from builtins.PyCapsule
- RamaE_Upper(*args, **kwargs)
Overloaded function.
1. RamaE_Upper(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue, neighbor : rosetta.core.chemical.AA) -> float
2. RamaE_Upper(self : rosetta.core.scoring.Ramachandran2B, rsd : rosetta.core.conformation.Residue, neighbor : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
3. RamaE_Upper(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rsd : rosetta.core.chemical.AA, neighbor : rosetta.core.chemical.AA) -> float
4. RamaE_Upper(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, rsd : rosetta.core.chemical.AA, neighbor : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.Ramachandran2B) -> NoneType
2. __init__(self : rosetta.core.scoring.Ramachandran2B, : rosetta.core.scoring.Ramachandran2B) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- eval_rama_score_all(...) from builtins.PyCapsule
- eval_rama_score_all(self : rosetta.core.scoring.Ramachandran2B, pose : rosetta.core.pose.Pose, scorefxn : rosetta.core.scoring.ScoreFunction) -> NoneType
////////////////////////////
- eval_rama_score_residue(...) from builtins.PyCapsule
- eval_rama_score_residue(*args, **kwargs)
Overloaded function.
1. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, res_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> float
2. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, res : rosetta.core.conformation.Residue, left_aa : rosetta.core.chemical.AA, right_aa : rosetta.core.chemical.AA, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
3. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, res : rosetta.core.chemical.AA, left_aa : rosetta.core.chemical.AA, right_aa : rosetta.core.chemical.AA) -> float
4. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, phi : float, psi : float, res : rosetta.core.chemical.AA, left_aa : rosetta.core.chemical.AA, right_aa : rosetta.core.chemical.AA, drama_dphi : float, drama_dpsi : float) -> float
5. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, res : rosetta.core.conformation.Residue, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
6. eval_rama_score_residue(self : rosetta.core.scoring.Ramachandran2B, res_aa : rosetta.core.chemical.AA, phi : float, psi : float, rama : float, drama_dphi : float, drama_dpsi : float) -> NoneType
- left_cdf(...) from builtins.PyCapsule
- left_cdf(self : rosetta.core.scoring.Ramachandran2B, aa_left : rosetta.core.chemical.AA, aa_center : rosetta.core.chemical.AA) -> rosetta.utility.vector1_double
- left_cdf_for_torsion_bin(...) from builtins.PyCapsule
- left_cdf_for_torsion_bin(self : rosetta.core.scoring.Ramachandran2B, aa_left : rosetta.core.chemical.AA, aa_center : rosetta.core.chemical.AA, : rosetta.core.conformation.ppo_torsion_bin) -> rosetta.utility.vector1_double
- minimum_sampling_probability(...) from builtins.PyCapsule
- minimum_sampling_probability(rosetta.core.scoring.Ramachandran2B) -> float
- n_phi_bins(...) from builtins.PyCapsule
- n_phi_bins(rosetta.core.scoring.Ramachandran2B) -> int
- n_psi_bins(...) from builtins.PyCapsule
- n_psi_bins(rosetta.core.scoring.Ramachandran2B) -> int
- rama_bin_probability_left(...) from builtins.PyCapsule
- rama_bin_probability_left(self : rosetta.core.scoring.Ramachandran2B, aa_left : rosetta.core.chemical.AA, aa_center : rosetta.core.chemical.AA, phi : float, psi : float) -> float
- rama_bin_probability_right(...) from builtins.PyCapsule
- rama_bin_probability_right(self : rosetta.core.scoring.Ramachandran2B, aa_center : rosetta.core.chemical.AA, aa_right : rosetta.core.chemical.AA, phi : float, psi : float) -> float
- random_phipsi_from_rama_by_torsion_bin_left(...) from builtins.PyCapsule
- random_phipsi_from_rama_by_torsion_bin_left(self : rosetta.core.scoring.Ramachandran2B, left_aa : rosetta.core.chemical.AA, pos_aa : rosetta.core.chemical.AA, phi : float, psi : float, torsion_bin : rosetta.core.conformation.ppo_torsion_bin) -> NoneType
function for torsion-bin specific but otherwise random phi/psi angles
Amelie Stein
- random_phipsi_from_rama_by_torsion_bin_right(...) from builtins.PyCapsule
- random_phipsi_from_rama_by_torsion_bin_right(self : rosetta.core.scoring.Ramachandran2B, pos_aa : rosetta.core.chemical.AA, right_aa : rosetta.core.chemical.AA, phi : float, psi : float, torsion_bin : rosetta.core.conformation.ppo_torsion_bin) -> NoneType
- random_phipsi_from_rama_left(...) from builtins.PyCapsule
- random_phipsi_from_rama_left(self : rosetta.core.scoring.Ramachandran2B, left_aa : rosetta.core.chemical.AA, pos_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> NoneType
pick a phi/psi pair chosen from the rama2b distribution so that the most
commonly observed phi/psi pairs are chosen at higher probability than the least
commonly observed pairs; use the phi/psi distribution for the central aa (the pos aa)
based on its "left" (n-terminal) neighbor's amino acid type.
- random_phipsi_from_rama_right(...) from builtins.PyCapsule
- random_phipsi_from_rama_right(self : rosetta.core.scoring.Ramachandran2B, pos_aa : rosetta.core.chemical.AA, right_aa : rosetta.core.chemical.AA, phi : float, psi : float) -> NoneType
pick a phi/psi pair chosen from the rama2b distribution so that the most
commonly observed phi/psi pairs are chosen at higher probability than the least
commonly observed pairs; use the phi/psi distribution for the central aa (the pos aa)
based on its "right" (c-terminal) neighbor's amino acid type.
- right_cdf(...) from builtins.PyCapsule
- right_cdf(self : rosetta.core.scoring.Ramachandran2B, aa_center : rosetta.core.chemical.AA, aa_right : rosetta.core.chemical.AA) -> rosetta.utility.vector1_double
- right_cdf_for_torsion_bin(...) from builtins.PyCapsule
- right_cdf_for_torsion_bin(self : rosetta.core.scoring.Ramachandran2B, aa_center : rosetta.core.chemical.AA, aa_right : rosetta.core.chemical.AA, : rosetta.core.conformation.ppo_torsion_bin) -> rosetta.utility.vector1_double
- write_rama_score_all(...) from builtins.PyCapsule
- write_rama_score_all(self : rosetta.core.scoring.Ramachandran2B, pose : rosetta.core.pose.Pose) -> NoneType
|
class ResPairMinimizationData(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.ResPairMinimizationData) -> NoneType
2. __init__(self : rosetta.core.scoring.ResPairMinimizationData, : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ResPairMinimizationData, : rosetta.core.scoring.ResPairMinimizationData) -> rosetta.core.scoring.ResPairMinimizationData
- get_data(...) from builtins.PyCapsule
- get_data(*args, **kwargs)
Overloaded function.
1. get_data(self : rosetta.core.scoring.ResPairMinimizationData, index : rosetta.core.scoring.min_pair_data) -> rosetta.basic.datacache.CacheableData
2. get_data(self : rosetta.core.scoring.ResPairMinimizationData, index : rosetta.core.scoring.min_pair_data) -> rosetta.basic.datacache.CacheableData
- get_data_ref(...) from builtins.PyCapsule
- get_data_ref(*args, **kwargs)
Overloaded function.
1. get_data_ref(self : rosetta.core.scoring.ResPairMinimizationData, index : rosetta.core.scoring.min_pair_data) -> rosetta.basic.datacache.CacheableData
2. get_data_ref(self : rosetta.core.scoring.ResPairMinimizationData, index : rosetta.core.scoring.min_pair_data) -> rosetta.basic.datacache.CacheableData
- set_data(...) from builtins.PyCapsule
- set_data(self : rosetta.core.scoring.ResPairMinimizationData, index : rosetta.core.scoring.min_pair_data, : rosetta.basic.datacache.CacheableData) -> NoneType
|
class ResSingleMinimizationData(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
2. __init__(self : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData) -> rosetta.core.scoring.ResSingleMinimizationData
- get_data(...) from builtins.PyCapsule
- get_data(*args, **kwargs)
Overloaded function.
1. get_data(self : rosetta.core.scoring.ResSingleMinimizationData, index : rosetta.core.scoring.min_single_data) -> rosetta.basic.datacache.CacheableData
2. get_data(self : rosetta.core.scoring.ResSingleMinimizationData, index : rosetta.core.scoring.min_single_data) -> rosetta.basic.datacache.CacheableData
- get_data_ref(...) from builtins.PyCapsule
- get_data_ref(*args, **kwargs)
Overloaded function.
1. get_data_ref(self : rosetta.core.scoring.ResSingleMinimizationData, index : rosetta.core.scoring.min_single_data) -> rosetta.basic.datacache.CacheableData
2. get_data_ref(self : rosetta.core.scoring.ResSingleMinimizationData, index : rosetta.core.scoring.min_single_data) -> rosetta.basic.datacache.CacheableData
- set_data(...) from builtins.PyCapsule
- set_data(self : rosetta.core.scoring.ResSingleMinimizationData, index : rosetta.core.scoring.min_single_data, data : rosetta.basic.datacache.CacheableData) -> NoneType
|
class ResidualDipolarCoupling(rosetta.basic.datacache.CacheableData) |
|
ResidualDipolarCouplings are mainly handled by this class
related classed: RDC --- a single line in an RDC file - representing a single dipolar coupling
ResidualDipolarCouplingEnergy -- an energy method which triggers computations handled by this class. |
|
- Method resolution order:
- ResidualDipolarCoupling
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- Q(...) from builtins.PyCapsule
- Q(rosetta.core.scoring.ResidualDipolarCoupling) -> float
return the Q value ( cornilescu ) --- only valid after compute_dipscore
- R(...) from builtins.PyCapsule
- R(rosetta.core.scoring.ResidualDipolarCoupling) -> float
return the R value ( M Clore ) --- only valid after compute_dipscore
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
doc
2. __init__(self : handle, filename : str) -> NoneType
3. __init__(self : handle, data_in : rosetta.utility.vector1_core_scoring_RDC) -> NoneType
4. __init__(handle, rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.ResidualDipolarCoupling) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ResidualDipolarCoupling, other : rosetta.core.scoring.ResidualDipolarCoupling) -> rosetta.core.scoring.ResidualDipolarCoupling
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.ResidualDipolarCoupling) -> rosetta.basic.datacache.CacheableData
- compute_dipscore(...) from builtins.PyCapsule
- compute_dipscore(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose) -> float
compute dipolar score for given pose
will set alignment tensor and force-fields in RDC
- compute_dipscore_nls(...) from builtins.PyCapsule
- compute_dipscore_nls(*args, **kwargs)
Overloaded function.
1. compute_dipscore_nls(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose) -> float
fit rdc using RDC data
2. compute_dipscore_nls(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose, tensorDa : rosetta.utility.vector1_double, tensorR : rosetta.utility.vector1_double) -> float
- compute_dipscore_nlsDa(...) from builtins.PyCapsule
- compute_dipscore_nlsDa(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose, tensorDa : rosetta.utility.vector1_double) -> float
- compute_dipscore_nlsDaR(...) from builtins.PyCapsule
- compute_dipscore_nlsDaR(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose, tensorDa : rosetta.utility.vector1_double, tensorR : rosetta.utility.vector1_double) -> float
- compute_dipscore_nlsR(...) from builtins.PyCapsule
- compute_dipscore_nlsR(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose, tensorR : rosetta.utility.vector1_double) -> float
- compute_tensor_stats(...) from builtins.PyCapsule
- compute_tensor_stats(rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
- do_correct_NH(...) from builtins.PyCapsule
- do_correct_NH(self : rosetta.core.scoring.ResidualDipolarCoupling, it : __gnu_cxx::__normal_iterator<core::scoring::RDC const*, std::vector<core::scoring::RDC, std::allocator<core::scoring::RDC> > >, r : rosetta.numeric.xyzVector_double_t, r2 : float, invr : float) -> NoneType
- get_RDC_data(...) from builtins.PyCapsule
- get_RDC_data(rosetta.core.scoring.ResidualDipolarCoupling) -> rosetta.utility.vector1_core_scoring_RDC
get the raw RDC data
- get_al_tensor_max_z(...) from builtins.PyCapsule
- get_al_tensor_max_z(self : rosetta.core.scoring.ResidualDipolarCoupling, ex : int) -> float
- get_al_tensor_trace(...) from builtins.PyCapsule
- get_al_tensor_trace(self : rosetta.core.scoring.ResidualDipolarCoupling, ex : int) -> float
- get_n_alignments(...) from builtins.PyCapsule
- get_n_alignments(rosetta.core.scoring.ResidualDipolarCoupling) -> int
- iterate_tensor_weights(...) from builtins.PyCapsule
- iterate_tensor_weights(self : rosetta.core.scoring.ResidualDipolarCoupling, pose : rosetta.core.pose.Pose, sigma2 : float, tolerance : float, reset : bool) -> float
- preprocess_data(...) from builtins.PyCapsule
- preprocess_data(rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
fill internal buffers... call always when RDC lines change.
- read_RDC_file(...) from builtins.PyCapsule
- read_RDC_file(rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
read RDC data from file
- release_buffers(...) from builtins.PyCapsule
- release_buffers(rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
free memory of buffers
- reserve_buffers(...) from builtins.PyCapsule
- reserve_buffers(rosetta.core.scoring.ResidualDipolarCoupling) -> NoneType
get memory for buffers
- tensor(...) from builtins.PyCapsule
- tensor(rosetta.core.scoring.ResidualDipolarCoupling) -> rosetta.utility.vector0_utility_fixedsizearray0_utility_fixedsizearray0_double_3_3_t
return tensor of certain experiment... exp_id starts at 1
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class ResidueNblistData(rosetta.basic.datacache.CacheableData) |
| |
- Method resolution order:
- ResidueNblistData
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.ResidueNblistData) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ResidueNblistData, : rosetta.core.scoring.ResidueNblistData) -> rosetta.core.scoring.ResidueNblistData
- atom_neighbors(...) from builtins.PyCapsule
- atom_neighbors(rosetta.core.scoring.ResidueNblistData) -> rosetta.utility.vector1_core_scoring_SmallAtNb
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.ResidueNblistData) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(*args, **kwargs)
Overloaded function.
1. initialize(self : rosetta.core.scoring.ResidueNblistData, res : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction) -> NoneType
Initialize the residue-nblist; if there are no intra-residue interactions, then provide a null-pointing
count-pair function.
2. initialize(self : rosetta.core.scoring.ResidueNblistData, res : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction, heavy_heavy_dist_cutoff : float) -> NoneType
Initialize the residue-nblist; if there are no intra-residue interactions, then provide a null-pointing
count-pair function.
3. initialize(self : rosetta.core.scoring.ResidueNblistData, res : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction, heavy_heavy_dist_cutoff : float, heavy_hydrogen_dist_cutoff : float) -> NoneType
Initialize the residue-nblist; if there are no intra-residue interactions, then provide a null-pointing
count-pair function.
4. initialize(self : rosetta.core.scoring.ResidueNblistData, res : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction, heavy_heavy_dist_cutoff : float, heavy_hydrogen_dist_cutoff : float, hydrogen_hydrogen_dist_cutoff : float) -> NoneType
Initialize the residue-nblist; if there are no intra-residue interactions, then provide a null-pointing
count-pair function.
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class ResiduePairNeighborList(rosetta.basic.datacache.CacheableData) |
| |
- Method resolution order:
- ResiduePairNeighborList
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.ResiduePairNeighborList) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ResiduePairNeighborList, : rosetta.core.scoring.ResiduePairNeighborList) -> rosetta.core.scoring.ResiduePairNeighborList
- atom_neighbors(...) from builtins.PyCapsule
- atom_neighbors(rosetta.core.scoring.ResiduePairNeighborList) -> rosetta.utility.vector1_core_scoring_SmallAtNb
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.ResiduePairNeighborList) -> rosetta.basic.datacache.CacheableData
- initialize_from_residues(...) from builtins.PyCapsule
- initialize_from_residues(*args, **kwargs)
Overloaded function.
1. initialize_from_residues(self : rosetta.core.scoring.ResiduePairNeighborList, vvd2 : float, hvd2 : float, hhd2 : float, r1 : rosetta.core.conformation.Residue, r2 : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction) -> NoneType
2. initialize_from_residues(self : rosetta.core.scoring.ResiduePairNeighborList, vvd2 : float, hvd2 : float, hhd2 : float, r1 : rosetta.core.conformation.Residue, r2 : rosetta.core.conformation.Residue, cpfxn : rosetta.core.scoring.etable.count_pair.CountPairFunction, r1_map : rosetta.std.map_unsigned_long_unsigned_long, r2_map : rosetta.std.map_unsigned_long_unsigned_long) -> NoneType
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class SASAPotential(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.SASAPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SASAPotential, : rosetta.core.scoring.SASAPotential) -> rosetta.core.scoring.SASAPotential
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.SASAPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, factor : float, r1_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- get_res_res_sasa(...) from builtins.PyCapsule
- get_res_res_sasa(self : rosetta.core.scoring.SASAPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> float
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.SASAPotential, pose : rosetta.core.pose.Pose) -> NoneType
- vertex_count(...) from builtins.PyCapsule
- vertex_count(rosetta.core.scoring.SASAPotential) -> int
|
class SAnode(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(self : rosetta.core.scoring.SAnode, inter : rosetta.core.scoring.PDinter, other_atom : rosetta.core.scoring.PDatom, ct : float, phi : float) -> NoneType
2. __init__(self : rosetta.core.scoring.SAnode, inter : rosetta.core.scoring.PDinter, other_atom : rosetta.core.scoring.PDatom) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SAnode, : rosetta.core.scoring.SAnode) -> rosetta.core.scoring.SAnode
- cos_theta(...) from builtins.PyCapsule
- cos_theta(rosetta.core.scoring.SAnode) -> float
- inter(...) from builtins.PyCapsule
- inter(rosetta.core.scoring.SAnode) -> rosetta.core.scoring.PDinter
- other_atom(...) from builtins.PyCapsule
- other_atom(rosetta.core.scoring.SAnode) -> rosetta.core.scoring.PDatom
- phi(...) from builtins.PyCapsule
- phi(rosetta.core.scoring.SAnode) -> float
- set_cos_theta(...) from builtins.PyCapsule
- set_cos_theta(self : rosetta.core.scoring.SAnode, ct : float) -> NoneType
- set_phi(...) from builtins.PyCapsule
- set_phi(self : rosetta.core.scoring.SAnode, p : float) -> NoneType
- xyz(...) from builtins.PyCapsule
- xyz(rosetta.core.scoring.SAnode) -> rosetta.numeric.xyzVector_double_t
|
class SS_Info(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- SS_Info
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.SS_Info) -> NoneType
2. __init__(handle) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SS_Info, : rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.SS_Info
- bb_pos(...) from builtins.PyCapsule
- bb_pos(*args, **kwargs)
Overloaded function.
1. bb_pos(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.BB_Pos
2. bb_pos(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.BB_Pos
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.SS_Info) -> rosetta.basic.datacache.CacheableData
- helices(...) from builtins.PyCapsule
- helices(*args, **kwargs)
Overloaded function.
1. helices(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.Helices
2. helices(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.Helices
- resize(...) from builtins.PyCapsule
- resize(self : rosetta.core.scoring.SS_Info, nres : int) -> NoneType
- strands(...) from builtins.PyCapsule
- strands(*args, **kwargs)
Overloaded function.
1. strands(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.Strands
2. strands(rosetta.core.scoring.SS_Info) -> rosetta.core.scoring.Strands
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class SS_Killhairpins_Info(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- SS_Killhairpins_Info
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.SS_Killhairpins_Info) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SS_Killhairpins_Info, : rosetta.core.scoring.SS_Killhairpins_Info) -> rosetta.core.scoring.SS_Killhairpins_Info
- check_hairpin(...) from builtins.PyCapsule
- check_hairpin(self : rosetta.core.scoring.SS_Killhairpins_Info, strand1_res : int, strand2_res : int) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.SS_Killhairpins_Info) -> rosetta.basic.datacache.CacheableData
- hairpins(...) from builtins.PyCapsule
- hairpins(*args, **kwargs)
Overloaded function.
1. hairpins(rosetta.core.scoring.SS_Killhairpins_Info) -> rosetta.core.scoring.Hairpins
2. hairpins(rosetta.core.scoring.SS_Killhairpins_Info) -> rosetta.core.scoring.Hairpins
- kill_antiparallel(...) from builtins.PyCapsule
- kill_antiparallel(rosetta.core.scoring.SS_Killhairpins_Info) -> bool
- kill_parallel(...) from builtins.PyCapsule
- kill_parallel(rosetta.core.scoring.SS_Killhairpins_Info) -> bool
- setup_from_kill_hairpins_file(...) from builtins.PyCapsule
- setup_from_kill_hairpins_file(self : rosetta.core.scoring.SS_Killhairpins_Info, input_file : rosetta.utility.io.izstream) -> NoneType
- setup_from_psipred(...) from builtins.PyCapsule
- setup_from_psipred(self : rosetta.core.scoring.SS_Killhairpins_Info, input_file : rosetta.utility.io.izstream) -> NoneType
- setup_killhairpins(...) from builtins.PyCapsule
- setup_killhairpins(rosetta.core.scoring.SS_Killhairpins_Info) -> NoneType
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class ScoreFunction(builtins.object) |
|
This object defines a ScoreFunction, it contains methods for
calculating the various scoring components (called ScoreType's) used in
Rosetta. It also contains weights that are applied to each of those
components. Only scoring components with non-zero weights are calculated. |
|
Methods defined here:
- __call__(...) from builtins.PyCapsule
- __call__(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> float
//////////////////////////////////////////////////////////////////////////
Scores the given <pose> using this ScoreFunction. Alters the
Energies object within <pose>, but does not alter this ScoreFunction
- __getitem__(...) from builtins.PyCapsule
- __getitem__(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight of the ScoreType <t>
example(s):
scorefxn[fa_sol]
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- __init__(...) from builtins.PyCapsule
- __init__(handle) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.ScoreFunction) -> str
- add_extra_method(...) from builtins.PyCapsule
- add_extra_method(*args, **kwargs)
Overloaded function.
1. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_type : rosetta.core.scoring.ScoreType, new_weight : float, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
2. add_extra_method(self : rosetta.core.scoring.ScoreFunction, new_weights : rosetta.std.map_core_scoring_ScoreType_double, new_method : core::scoring::methods::EnergyMethod) -> NoneType
Adds a scoring method that is not necessarily included in
the core library
- add_weights_from_file(...) from builtins.PyCapsule
- add_weights_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Initializes this ScoreFunction from the given <filename>
- all_energies_begin(...) from builtins.PyCapsule
- all_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_energies_end(...) from builtins.PyCapsule
- all_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::EnergyMethod const> const*, std::vector<std::shared_ptr<core::scoring::methods::EnergyMethod const>, std::allocator<std::shared_ptr<core::scoring::methods::EnergyMethod const> > > >
- all_methods(...) from builtins.PyCapsule
- all_methods(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_std_shared_ptr_const_core_scoring_methods_EnergyMethod_t
- any_lr_residue_pair_energy(...) from builtins.PyCapsule
- any_lr_residue_pair_energy(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, res1 : int, res2 : int) -> bool
- apply_patch_from_file(...) from builtins.PyCapsule
- apply_patch_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Applies a patch from the given <filename>
- are_they_neighbors(...) from builtins.PyCapsule
- are_they_neighbors(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, pos1 : int, pos2 : int) -> bool
Returns true if the <pose> positions <pos1> and <pos2>
are neighbors
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.ScoreFunction, src : rosetta.core.scoring.ScoreFunction) -> NoneType
NOT FOR GENERAL USE
Copy the information about src into the current score function.
There are deep interactions with subclasses,
(the subclass information doesn't necessarily get copied)
so this is primarily for advanced scorefunction manipulation.
Normal usage should just use clone() and replace the OP.
- bump_check_backbone(...) from builtins.PyCapsule
- bump_check_backbone(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Scores the sidechain from <pose> Residue <rsd1> against the
backbone of Residue <rsd2>
- bump_check_full(...) from builtins.PyCapsule
- bump_check_full(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- cd_1b_types(...) from builtins.PyCapsule
- cd_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 1b score types
- cd_2b_begin(...) from builtins.PyCapsule
- cd_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_end(...) from builtins.PyCapsule
- cd_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentTwoBodyEnergy> > > >
- cd_2b_intrares_begin(...) from builtins.PyCapsule
- cd_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_intrares_end(...) from builtins.PyCapsule
- cd_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- cd_2b_types(...) from builtins.PyCapsule
- cd_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all cd 2b score types
- cd_lr_2b_methods_begin(...) from builtins.PyCapsule
- cd_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_methods_end(...) from builtins.PyCapsule
- cd_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextDependentLRTwoBodyEnergy> > > >
- cd_lr_2b_types(...) from builtins.PyCapsule
- cd_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- check_methods_in_right_order(...) from builtins.PyCapsule
- check_methods_in_right_order(self : rosetta.core.scoring.ScoreFunction, score_type_in_first_method : rosetta.core.scoring.ScoreType, score_type_in_second_method : rosetta.core.scoring.ScoreType) -> bool
check order of methods
- ci_1b_types(...) from builtins.PyCapsule
- ci_1b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 1b score types
- ci_2b_begin(...) from builtins.PyCapsule
- ci_2b_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_end(...) from builtins.PyCapsule
- ci_2b_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentTwoBodyEnergy> > > >
- ci_2b_intrares_begin(...) from builtins.PyCapsule
- ci_2b_intrares_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_intrares_end(...) from builtins.PyCapsule
- ci_2b_intrares_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::TwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::TwoBodyEnergy> > > >
- ci_2b_types(...) from builtins.PyCapsule
- ci_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
convenience access to all ci 2b score types
- ci_lr_2b_methods_begin(...) from builtins.PyCapsule
- ci_lr_2b_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_methods_end(...) from builtins.PyCapsule
- ci_lr_2b_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::ContextIndependentLRTwoBodyEnergy> > > >
- ci_lr_2b_types(...) from builtins.PyCapsule
- ci_lr_2b_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
Create a copy of the scorefunction
Virtual to keep subclass information.
- clone_as_base_class(...) from builtins.PyCapsule
- clone_as_base_class(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
If you *want* to discard subclass information, the following function is availible
- energy_method_options(...) from builtins.PyCapsule
- energy_method_options(rosetta.core.scoring.ScoreFunction) -> core::scoring::methods::EnergyMethodOptions
Returns the EnergyMethodOptions object contained in this
ScoreFunction (const access)
- eval_cd_1b(...) from builtins.PyCapsule
- eval_cd_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted one body energies of all context
dependent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b(...) from builtins.PyCapsule
- eval_cd_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulate the unweighted short range context dependent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_bb(...) from builtins.PyCapsule
- eval_cd_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_bb_sc(...) from builtins.PyCapsule
- eval_cd_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the backbone of Residue <rsd1>
and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_2b_sc_sc(...) from builtins.PyCapsule
- eval_cd_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short ranged context dependent two body
interaction energies of <pose> between the sidechains of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_cd_intrares_energy(...) from builtins.PyCapsule
- eval_cd_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context dependent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_1b(...) from builtins.PyCapsule
- eval_ci_1b(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_ci_2b(...) from builtins.PyCapsule
- eval_ci_2b(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between Residue <rsd1> and Residue
<rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_bb(...) from builtins.PyCapsule
- eval_ci_2b_bb_bb(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted context independent two body
interaction energies of <pose> between the backbones of Residue
<rsd1> and Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_bb_sc(...) from builtins.PyCapsule
- eval_ci_2b_bb_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context independent two
body interaction energies of <pose> between the backbone of Residue
<rsd1> and the sidechain of Residue <rsd2> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_ci_2b_sc_sc(...) from builtins.PyCapsule
- eval_ci_2b_sc_sc(self : rosetta.core.scoring.ScoreFunction, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted short range context dependent two body
interaction energies of <pose> between the sidechains of Residue <rsd1>
and Residue <rsd2> into Energymap <emap>
: EnergyMap is an EMapVector
- eval_ci_intrares_energy(...) from builtins.PyCapsule
- eval_ci_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates the unweighted intra-residue one body energies for all
context independent two body terms that define intra-residue energies of
<pose> Residue <rsd> into EnergyMap <emap>
: EnergyMap is an EMapVector
- eval_dof_derivative(...) from builtins.PyCapsule
- eval_dof_derivative(self : rosetta.core.scoring.ScoreFunction, dof_id : rosetta.core.id.DOF_ID, torsion_id : core::id::TorsionID, pose : rosetta.core.pose.Pose) -> float
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.ScoreFunction, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, emap : rosetta.core.scoring.EMapVector) -> NoneType
Accumulates for rsd the unweighted intra-residue one body energies
for all context dependent and context independent two body terms that
define intra-residue energies
: EnergyMap is an EMapVector
- eval_long_range_twobody_energies(...) from builtins.PyCapsule
- eval_long_range_twobody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_npd_atom_derivative(...) from builtins.PyCapsule
- eval_npd_atom_derivative(self : rosetta.core.scoring.ScoreFunction, atom_id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, domain_map : ObjexxFCL::FArray1D<int>, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_onebody_energies(...) from builtins.PyCapsule
- eval_onebody_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- eval_twobody_neighbor_energies(...) from builtins.PyCapsule
- eval_twobody_neighbor_energies(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, residue2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energies : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.ScoreFunction, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.ScoreFunction, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- get_name(...) from builtins.PyCapsule
- get_name(rosetta.core.scoring.ScoreFunction) -> str
- get_nonzero_weighted_scoretypes(...) from builtins.PyCapsule
- get_nonzero_weighted_scoretypes(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns a list of the ScoreTypes which are non-zero with
their current weights
example(s):
scorefxn.get_nonzero_weighted_scoretypes()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
self pointers
2. get_self_ptr(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.ScoreFunction
- get_sub_score(...) from builtins.PyCapsule
- get_sub_score(*args, **kwargs)
Overloaded function.
1. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
2. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool) -> float
Compute the score for subset of residues
4. get_sub_score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residue_mask : rosetta.utility.vector1_bool, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_sub_score_exclude_res(...) from builtins.PyCapsule
- get_sub_score_exclude_res(*args, **kwargs)
Overloaded function.
1. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
2. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
3. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long) -> float
Compute the score for subset of residues
4. get_sub_score_exclude_res(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, exclude_list : rosetta.utility.vector1_unsigned_long, emap : rosetta.core.scoring.EMapVector) -> NoneType
Compute the score for subset of residues
- get_weight(...) from builtins.PyCapsule
- get_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> float
Returns the weight for ScoreType <t>
examples(s):
scorefxn.get_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_nonzero_weight(...) from builtins.PyCapsule
- has_nonzero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a non-zero weight
example(s):
scorefxn.has_nonzero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_zero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- has_zero_weight(...) from builtins.PyCapsule
- has_zero_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType) -> bool
Returns true if the ScoreType <t> has a weight of zero,
example(s):
scorefxn.has_zero_weight(fa_sol)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.has_nonzero_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.ScoreFunction, context_graphs_required : rosetta.utility.vector1_bool) -> NoneType
find which context graphs the energy methods require
- info(...) from builtins.PyCapsule
- info(rosetta.core.scoring.ScoreFunction) -> core::scoring::ScoreFunctionInfo
return an object to describe abstractly the methods contained in this
ScoreFunction so that class Energies can ensure that the ScoreFunction is
properly evaluated (ie, no obsolete cashed data is used )
- initialize_from_file(...) from builtins.PyCapsule
- initialize_from_file(self : rosetta.core.scoring.ScoreFunction, filename : str) -> NoneType
Resets everything before reading the <filename>
- long_range_energies_begin(...) from builtins.PyCapsule
- long_range_energies_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- long_range_energies_end(...) from builtins.PyCapsule
- long_range_energies_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> const*, std::vector<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const>, std::allocator<std::shared_ptr<core::scoring::methods::LongRangeTwoBodyEnergy const> > > >
- max_atomic_interaction_cutoff(...) from builtins.PyCapsule
- max_atomic_interaction_cutoff(rosetta.core.scoring.ScoreFunction) -> float
Returns the largest atomic interaction cutoff required by the
EnergyMethods
- merge(...) from builtins.PyCapsule
- merge(self : rosetta.core.scoring.ScoreFunction, scorefxn_to_be_merged : rosetta.core.scoring.ScoreFunction) -> NoneType
Merges in the weights of another score function
example(s):
scorefxn.merge(scorefxn2)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- name(...) from builtins.PyCapsule
- name(self : rosetta.core.scoring.ScoreFunction, weights_tag : str) -> NoneType
Accumulates the unweighted one body energies of all context
independent one body energies for <pose> Residue <rsd> into
EnergyMap <emap>
: EnergyMap is an EMapVector
- perturb_weights(...) from builtins.PyCapsule
- perturb_weights(rosetta.core.scoring.ScoreFunction) -> NoneType
Randomly perturbs non-zero score function weights
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
Lets the scoring functions cache anything they need to rapidly
calculate rotamer pair energies used in packing (like a trie, e.g.)
- ready_for_nonideal_scoring(...) from builtins.PyCapsule
- ready_for_nonideal_scoring(rosetta.core.scoring.ScoreFunction) -> bool
- reinitialize_minnode_for_residue(...) from builtins.PyCapsule
- reinitialize_minnode_for_residue(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose) -> NoneType
- reset(...) from builtins.PyCapsule
- reset(rosetta.core.scoring.ScoreFunction) -> NoneType
Resets the ScoreFunction to default values
- reset_energy_methods(...) from builtins.PyCapsule
- reset_energy_methods(rosetta.core.scoring.ScoreFunction) -> NoneType
- score(...) from builtins.PyCapsule
- score(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> float
Scores the given <pose> using this ScoreFunction. Alters the
Energies object within <pose>, but does not alter this ScoreFunction
: Synonym for () operator. Makes code look a little nicer. Doesn't
do anything but call () operator.
- score_by_scoretype(...) from builtins.PyCapsule
- score_by_scoretype(*args, **kwargs)
Overloaded function.
1. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType) -> float
Returns the score of the ScoreType <t>
2. score_by_scoretype(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, t : rosetta.core.scoring.ScoreType, weighted : bool) -> float
Returns the score of the ScoreType <t>
- score_types_by_method_type(...) from builtins.PyCapsule
- score_types_by_method_type(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.methods.EnergyMethodType) -> rosetta.utility.vector1_core_scoring_ScoreType
- serialize_weights(...) from builtins.PyCapsule
- serialize_weights(rosetta.core.scoring.ScoreFunction) -> str
Serializes the non-zero score function term weights
Format: { term : weight, ... }
- set_energy_method_options(...) from builtins.PyCapsule
- set_energy_method_options(self : rosetta.core.scoring.ScoreFunction, energy_method_options_in : core::scoring::methods::EnergyMethodOptions) -> NoneType
Sets the EnergyMethodOptions object contained in this ScoreFunction.
with appropriate update of all the energy methods.
- set_etable(...) from builtins.PyCapsule
- set_etable(self : rosetta.core.scoring.ScoreFunction, etable_name : str) -> NoneType
Given a <filename> (represented by a std::string), set the
e_table for this ScoreFunction.
- set_method_weights(...) from builtins.PyCapsule
- set_method_weights(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, wts : rosetta.utility.vector1_double) -> NoneType
- set_weight(...) from builtins.PyCapsule
- set_weight(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting>
example(s):
scorefxn.set_weight(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- set_weight_if_zero(...) from builtins.PyCapsule
- set_weight_if_zero(self : rosetta.core.scoring.ScoreFunction, t : rosetta.core.scoring.ScoreType, setting : float) -> NoneType
Sets the weight for ScoreType <t> to <setting> if weight is originally zero
example(s):
scorefxn.set_weight_if_zero(fa_sol,.5)
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
- setup_for_lr2benmeth_minimization_for_respair(...) from builtins.PyCapsule
- setup_for_lr2benmeth_minimization_for_respair(*args, **kwargs)
Overloaded function.
1. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
2. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
3. setup_for_lr2benmeth_minimization_for_respair(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, lr2benergy : core::scoring::methods::LongRangeTwoBodyEnergy, g : core::scoring::MinimizationGraph, min_map : core::kinematics::MinimizerMapBase, p : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, rni : core::scoring::ResidueNeighborConstIterator, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float, edge_dweight : float) -> NoneType
Initialize an edge in the MinimizationGraph with a particular long-range two body
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, min_map : core::kinematics::MinimizerMapBase) -> NoneType
Initializes a MinimizationGraph and caches it in
Energies object of <pose>
: for use during minimization
- setup_for_minimizing_for_node(...) from builtins.PyCapsule
- setup_for_minimizing_for_node(self : rosetta.core.scoring.ScoreFunction, min_node : core::scoring::MinimizationNode, rsd : rosetta.core.conformation.Residue, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, accumulate_fixed_energies : bool, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single node of a MinimizationGraph with the one-body and two-body
energy methods that are held within this ScoreFunction object.
- setup_for_minimizing_sr2b_enmeths_for_minedge(...) from builtins.PyCapsule
- setup_for_minimizing_sr2b_enmeths_for_minedge(*args, **kwargs)
Overloaded function.
1. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
2. setup_for_minimizing_sr2b_enmeths_for_minedge(self : rosetta.core.scoring.ScoreFunction, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, min_edge : core::scoring::MinimizationEdge, min_map : core::kinematics::MinimizerMapBase, pose : rosetta.core.pose.Pose, res_moving_wrt_eachother : bool, accumulate_fixed_energies : bool, energy_edge : core::scoring::EnergyEdge, fixed_energies : rosetta.core.scoring.EMapVector, edge_weight : float) -> NoneType
Initialize a single MinimizationEdge for a particular part of residues, storing
sr2b energy method pointers on the edge for those sr2b energy methods in this ScoreFunction
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, residues_repacking : rosetta.utility.vector1_bool, residues_designing : rosetta.utility.vector1_bool) -> NoneType
Lets the scoring functions cache anything they need to calculate
energies in a packing step (rotamer_trials or pack_rotamers)
: the Etable caches tries for each of the residues, the
hydrogen bond function caches backbone/backbone hydrogen bonds
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
For external scorers: Let the energy methods prepare for
evaluating their scores on a particular structure
: invoked during scoring.
- show(...) from builtins.PyCapsule
- show(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose) -> NoneType
Scores <pose> and shows the raw and weighted scores for each
non-zero ScoreType
: this function is mostly for convenience in PyRosetta
example(s):
scorefxn.show(pose)
See also:
ScoreFunction
ScoreFunction.weights
Energies
create_score_function
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.ScoreFunction, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
If inside packing, the pose changes conformation, inform the
scoring functions that any data they have cached in the Energies object
is out of date. In particular, this is to update the trie(s) during
rotamer trials.
- weights(...) from builtins.PyCapsule
- weights(rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.EMapVector
Returns an EnergyMap of the current set of weights
example(s):
scorefxn.weights()
See also:
ScoreFunction
ScoreFunction.get_weight
ScoreFunction.set_weight
ScoreFunction.weights
ScoreType
create_score_function
name_from_score_type
score_type_from_name
- whole_structure_types(...) from builtins.PyCapsule
- whole_structure_types(rosetta.core.scoring.ScoreFunction) -> rosetta.utility.vector1_core_scoring_ScoreType
- ws_methods_begin(...) from builtins.PyCapsule
- ws_methods_begin(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
- ws_methods_end(...) from builtins.PyCapsule
- ws_methods_end(rosetta.core.scoring.ScoreFunction) -> __gnu_cxx::__normal_iterator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> const*, std::vector<std::shared_ptr<core::scoring::methods::WholeStructureEnergy>, std::allocator<std::shared_ptr<core::scoring::methods::WholeStructureEnergy> > > >
|
class ScoreType(builtins.object) |
|
Type for looking up cached energies
I guess we could get rid of the fa_ prefix, except maybe for
fa_pair, to distinguish from std::pair and the centroid pair score... |
|
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(rosetta.core.scoring.ScoreType, rosetta.core.scoring.ScoreType) -> bool
- __hash__(...) from builtins.PyCapsule
- __hash__(rosetta.core.scoring.ScoreType) -> int
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.ScoreType, int) -> NoneType
2. __init__(rosetta.core.scoring.ScoreType, int) -> NoneType
- __int__(...) from builtins.PyCapsule
- __int__(rosetta.core.scoring.ScoreType) -> int
- __ne__(...) from builtins.PyCapsule
- __ne__(rosetta.core.scoring.ScoreType, rosetta.core.scoring.ScoreType) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __repr__(...) from builtins.PyCapsule
- __repr__(rosetta.core.scoring.ScoreType) -> str
Data and other attributes defined here:
- DFIRE = ScoreType.DFIRE
- FaMPEnv = ScoreType.FaMPEnv
- FaMPEnvSmooth = ScoreType.FaMPEnvSmooth
- FaMPSolv = ScoreType.FaMPSolv
- Hpol_bond_geometry = ScoreType.Hpol_bond_geometry
- MPCbeta = ScoreType.MPCbeta
- MPEnv = ScoreType.MPEnv
- MPLipo = ScoreType.MPLipo
- MPNonHelix = ScoreType.MPNonHelix
- MPPair = ScoreType.MPPair
- MPTMProj = ScoreType.MPTMProj
- MPTermini = ScoreType.MPTermini
- Mcbeta = ScoreType.Mcbeta
- Menv = ScoreType.Menv
- Menv_non_helix = ScoreType.Menv_non_helix
- Menv_smooth = ScoreType.Menv_smooth
- Menv_termini = ScoreType.Menv_termini
- Menv_tm_proj = ScoreType.Menv_tm_proj
- Mlipo = ScoreType.Mlipo
- Mpair = ScoreType.Mpair
- PB_elec = ScoreType.PB_elec
- ProQ = ScoreType.ProQ
- ProQM = ScoreType.ProQM
- PyRosettaEnergy_first = ScoreType.PyRosettaEnergy_first
- PyRosettaEnergy_last = ScoreType.PyRosettaEnergy_last
- PyRosettaTwoBodyContextDependentEnergy_first = ScoreType.PyRosettaTwoBodyContextDependentEnergy_first
- PyRosettaTwoBodyContextDependentEnergy_last = ScoreType.PyRosettaTwoBodyContextDependentEnergy_last
- PyRosettaTwoBodyContextIndepenedentEnergy_first = ScoreType.PyRosettaTwoBodyContextIndepenedentEnergy_first
- PyRosettaTwoBodyContextIndepenedentEnergy_last = ScoreType.PyRosettaTwoBodyContextIndepenedentEnergy_last
- aa_cmp = ScoreType.aa_cmp
- aa_composition = ScoreType.aa_composition
- aa_repeat = ScoreType.aa_repeat
- abego = ScoreType.abego
- angle_constraint = ScoreType.angle_constraint
- atom_pair_constraint = ScoreType.atom_pair_constraint
- backbone_stub_constraint = ScoreType.backbone_stub_constraint
- backbone_stub_linear_constraint = ScoreType.backbone_stub_linear_constraint
- base_pair_constraint = ScoreType.base_pair_constraint
- big_bin_constraint = ScoreType.big_bin_constraint
- bond_geometry = ScoreType.bond_geometry
- burial = ScoreType.burial
- cart_bonded = ScoreType.cart_bonded
- cart_bonded_angle = ScoreType.cart_bonded_angle
- cart_bonded_length = ScoreType.cart_bonded_length
- cart_bonded_torsion = ScoreType.cart_bonded_torsion
- cbeta = ScoreType.cbeta
- cbeta_smooth = ScoreType.cbeta_smooth
- cen_env_smooth = ScoreType.cen_env_smooth
- cen_hb = ScoreType.cen_hb
- cen_pair_motif_degree = ScoreType.cen_pair_motif_degree
- cen_pair_motifs = ScoreType.cen_pair_motifs
- cen_pair_smooth = ScoreType.cen_pair_smooth
- cen_rot_cbeta = ScoreType.cen_rot_cbeta
- cen_rot_dun = ScoreType.cen_rot_dun
- cen_rot_env = ScoreType.cen_rot_env
- cen_rot_pair = ScoreType.cen_rot_pair
- cen_rot_pair_ang = ScoreType.cen_rot_pair_ang
- cen_rot_pair_dih = ScoreType.cen_rot_pair_dih
- cenpack = ScoreType.cenpack
- cenpack_smooth = ScoreType.cenpack_smooth
- ch_bond = ScoreType.ch_bond
- ch_bond_bb_bb = ScoreType.ch_bond_bb_bb
- ch_bond_bb_sc = ScoreType.ch_bond_bb_sc
- ch_bond_sc_sc = ScoreType.ch_bond_sc_sc
- chainbreak = ScoreType.chainbreak
- co = ScoreType.co
- coarse_beadlj = ScoreType.coarse_beadlj
- coarse_chainbreak_constraint = ScoreType.coarse_chainbreak_constraint
- coarse_fa_atr = ScoreType.coarse_fa_atr
- coarse_fa_rep = ScoreType.coarse_fa_rep
- coarse_fa_sol = ScoreType.coarse_fa_sol
- constant_constraint = ScoreType.constant_constraint
- coordinate_constraint = ScoreType.coordinate_constraint
- csa = ScoreType.csa
- custom_atom_pair = ScoreType.custom_atom_pair
- d2h_sa = ScoreType.d2h_sa
- dab_sasa = ScoreType.dab_sasa
- dab_sev = ScoreType.dab_sev
- dc = ScoreType.dc
- dihedral_constraint = ScoreType.dihedral_constraint
- distance_chainbreak = ScoreType.distance_chainbreak
- dna_base_distance = ScoreType.dna_base_distance
- dna_bb_torsion = ScoreType.dna_bb_torsion
- dna_bp = ScoreType.dna_bp
- dna_bs = ScoreType.dna_bs
- dna_chi = ScoreType.dna_chi
- dna_dihedral_bb = ScoreType.dna_dihedral_bb
- dna_dihedral_chi = ScoreType.dna_dihedral_chi
- dna_dihedral_sugar = ScoreType.dna_dihedral_sugar
- dna_dr = ScoreType.dna_dr
- dna_env = ScoreType.dna_env
- dna_pair = ScoreType.dna_pair
- dna_ref = ScoreType.dna_ref
- dna_sugar_close = ScoreType.dna_sugar_close
- dock_ens_conf = ScoreType.dock_ens_conf
- dof_constraint = ScoreType.dof_constraint
- dslf_ca_dih = ScoreType.dslf_ca_dih
- dslf_cbs_ds = ScoreType.dslf_cbs_ds
- dslf_cs_ang = ScoreType.dslf_cs_ang
- dslf_fa13 = ScoreType.dslf_fa13
- dslf_fa13_ref = ScoreType.dslf_fa13_ref
- dslf_ss_dih = ScoreType.dslf_ss_dih
- dslf_ss_dst = ScoreType.dslf_ss_dst
- dslfc_RT = ScoreType.dslfc_RT
- dslfc_ang = ScoreType.dslfc_ang
- dslfc_bb_dih = ScoreType.dslfc_bb_dih
- dslfc_cb_dih = ScoreType.dslfc_cb_dih
- dslfc_cb_dst = ScoreType.dslfc_cb_dst
- dslfc_cen_dst = ScoreType.dslfc_cen_dst
- dslfc_rot = ScoreType.dslfc_rot
- dslfc_trans = ScoreType.dslfc_trans
- dummy_score_type = ScoreType.end_of_score_type_enumeration
- dunbrack_constraint = ScoreType.dunbrack_constraint
- e_pH = ScoreType.e_pH
- elec_dens_atomwise = ScoreType.elec_dens_atomwise
- elec_dens_fast = ScoreType.elec_dens_fast
- elec_dens_whole_structure_allatom = ScoreType.elec_dens_whole_structure_allatom
- elec_dens_whole_structure_ca = ScoreType.elec_dens_whole_structure_ca
- elec_dens_window = ScoreType.elec_dens_window
- end_of_score_type_enumeration = ScoreType.end_of_score_type_enumeration
- env = ScoreType.env
- envsmooth = ScoreType.envsmooth
- fa_atr = ScoreType.fa_atr
- fa_atr_dummy = ScoreType.fa_atr_dummy
- fa_atr_ref = ScoreType.fa_atr_ref
- fa_cust_pair_dist = ScoreType.fa_cust_pair_dist
- fa_dun = ScoreType.fa_dun
- fa_dun_dev = ScoreType.fa_dun_dev
- fa_dun_dev_ref = ScoreType.fa_dun_dev_ref
- fa_dun_ref = ScoreType.fa_dun_ref
- fa_dun_rot = ScoreType.fa_dun_rot
- fa_dun_rot_ref = ScoreType.fa_dun_rot_ref
- fa_dun_semi = ScoreType.fa_dun_semi
- fa_dun_semi_ref = ScoreType.fa_dun_semi_ref
- fa_elec = ScoreType.fa_elec
- fa_elec_aro_all = ScoreType.fa_elec_aro_all
- fa_elec_aro_aro = ScoreType.fa_elec_aro_aro
- fa_elec_bb_bb = ScoreType.fa_elec_bb_bb
- fa_elec_bb_sc = ScoreType.fa_elec_bb_sc
- fa_elec_ref = ScoreType.fa_elec_ref
- fa_elec_rna_base_base = ScoreType.fa_elec_rna_base_base
- fa_elec_rna_base_base_fast = ScoreType.fa_elec_rna_base_base_fast
- fa_elec_rna_phos_base = ScoreType.fa_elec_rna_phos_base
- fa_elec_rna_phos_base_fast = ScoreType.fa_elec_rna_phos_base_fast
- fa_elec_rna_phos_phos = ScoreType.fa_elec_rna_phos_phos
- fa_elec_rna_phos_phos_fast = ScoreType.fa_elec_rna_phos_phos_fast
- fa_elec_rna_phos_sugr = ScoreType.fa_elec_rna_phos_sugr
- fa_elec_rna_phos_sugr_fast = ScoreType.fa_elec_rna_phos_sugr_fast
- fa_elec_rna_sugr_base = ScoreType.fa_elec_rna_sugr_base
- fa_elec_rna_sugr_base_fast = ScoreType.fa_elec_rna_sugr_base_fast
- fa_elec_rna_sugr_sugr = ScoreType.fa_elec_rna_sugr_sugr
- fa_elec_rna_sugr_sugr_fast = ScoreType.fa_elec_rna_sugr_sugr_fast
- fa_elec_sc_sc = ScoreType.fa_elec_sc_sc
- fa_grpelec = ScoreType.fa_grpelec
- fa_intra_RNA_base_phos_atr = ScoreType.fa_intra_RNA_base_phos_atr
- fa_intra_RNA_base_phos_rep = ScoreType.fa_intra_RNA_base_phos_rep
- fa_intra_RNA_base_phos_sol = ScoreType.fa_intra_RNA_base_phos_sol
- fa_intra_atr = ScoreType.fa_intra_atr
- fa_intra_atr_ref = ScoreType.fa_intra_atr_ref
- fa_intra_atr_xover4 = ScoreType.fa_intra_atr_xover4
- fa_intra_rep = ScoreType.fa_intra_rep
- fa_intra_rep_ref = ScoreType.fa_intra_rep_ref
- fa_intra_rep_xover4 = ScoreType.fa_intra_rep_xover4
- fa_intra_sol = ScoreType.fa_intra_sol
- fa_intra_sol_ref = ScoreType.fa_intra_sol_ref
- fa_intra_sol_xover4 = ScoreType.fa_intra_sol_xover4
- fa_mbenv = ScoreType.fa_mbenv
- fa_mbsolv = ScoreType.fa_mbsolv
- fa_pair = ScoreType.fa_pair
- fa_pair_aro_aro = ScoreType.fa_pair_aro_aro
- fa_pair_aro_pol = ScoreType.fa_pair_aro_pol
- fa_pair_pol_pol = ScoreType.fa_pair_pol_pol
- fa_plane = ScoreType.fa_plane
- fa_rep = ScoreType.fa_rep
- fa_rep_dummy = ScoreType.fa_rep_dummy
- fa_rep_ref = ScoreType.fa_rep_ref
- fa_sasa = ScoreType.fa_sasa
- fa_sol = ScoreType.fa_sol
- fa_sol_dummy = ScoreType.fa_sol_dummy
- fa_sol_ref = ScoreType.fa_sol_ref
- fa_stack = ScoreType.fa_stack
- fa_stack_aro = ScoreType.fa_stack_aro
- fa_stack_ext = ScoreType.fa_stack_ext
- fa_stack_lower = ScoreType.fa_stack_lower
- fa_stack_lr = ScoreType.fa_stack_lr
- fa_stack_sol = ScoreType.fa_stack_sol
- fa_stack_upper = ScoreType.fa_stack_upper
- fa_vdw_tinker = ScoreType.fa_vdw_tinker
- facts_elec = ScoreType.facts_elec
- facts_sasa = ScoreType.facts_sasa
- facts_solv = ScoreType.facts_solv
- fastsaxs = ScoreType.fastsaxs
- fiberdiffraction = ScoreType.fiberdiffraction
- fiberdiffractiondens = ScoreType.fiberdiffractiondens
- free_2HOprime = ScoreType.free_2HOprime
- free_base = ScoreType.free_base
- free_dof = ScoreType.free_dof
- free_res = ScoreType.free_res
- free_side_chain = ScoreType.free_side_chain
- free_suite = ScoreType.free_suite
- gauss = ScoreType.gauss
- gb_elec = ScoreType.gb_elec
- geom_sol = ScoreType.geom_sol
- geom_sol_fast = ScoreType.geom_sol_fast
- geom_sol_fast_intra_RNA = ScoreType.geom_sol_fast_intra_RNA
- geom_sol_intra_RNA = ScoreType.geom_sol_intra_RNA
- goap = ScoreType.goap
- goap_angle = ScoreType.goap_angle
- goap_dist = ScoreType.goap_dist
- grid_vdw = ScoreType.grid_vdw
- h2o_hbond = ScoreType.h2o_hbond
- h2o_intra = ScoreType.h2o_intra
- hack_aro = ScoreType.hack_aro
- hbond = ScoreType.hbond
- hbond_bb_sc = ScoreType.hbond_bb_sc
- hbond_intra = ScoreType.hbond_intra
- hbond_lr_bb = ScoreType.hbond_lr_bb
- hbond_lr_bb_sc = ScoreType.hbond_lr_bb_sc
- hbond_ref = ScoreType.hbond_ref
- hbond_sc = ScoreType.hbond_sc
- hbond_sr_bb = ScoreType.hbond_sr_bb
- hbond_sr_bb_sc = ScoreType.hbond_sr_bb_sc
- hoh_ref = ScoreType.hoh_ref
- holes = ScoreType.holes
- holes_decoy = ScoreType.holes_decoy
- holes_min = ScoreType.holes_min
- holes_min_mean = ScoreType.holes_min_mean
- holes_resl = ScoreType.holes_resl
- hpatch = ScoreType.hpatch
- hs_pair = ScoreType.hs_pair
- hybrid_vdw = ScoreType.hybrid_vdw
- interchain_contact = ScoreType.interchain_contact
- interchain_env = ScoreType.interchain_env
- interchain_pair = ScoreType.interchain_pair
- interchain_vdw = ScoreType.n_shortranged_2b_score_types
- interface_dd_pair = ScoreType.interface_dd_pair
- intermol = ScoreType.intermol
- linear_chainbreak = ScoreType.linear_chainbreak
- lk_ball = ScoreType.lk_ball
- lk_ball_iso = ScoreType.lk_ball_iso
- lk_ball_wtd = ScoreType.lk_ball_wtd
- lk_costheta = ScoreType.lk_costheta
- lk_hack = ScoreType.lk_hack
- lk_nonpolar = ScoreType.lk_nonpolar
- lk_nonpolar_intra_RNA = ScoreType.lk_nonpolar_intra_RNA
- lk_polar = ScoreType.lk_polar
- lk_polar_intra_RNA = ScoreType.lk_polar_intra_RNA
- loop_close = ScoreType.loop_close
- metalbinding_constraint = ScoreType.metalbinding_constraint
- metalhash_constraint = ScoreType.metalhash_constraint
- mg = ScoreType.mg
- mg_lig = ScoreType.mg_lig
- mg_ref = ScoreType.mg_ref
- mg_sol = ScoreType.mg_sol
- missing_res = ScoreType.missing_res
- mm_bend = ScoreType.mm_bend
- mm_lj_inter_atr = ScoreType.mm_lj_inter_atr
- mm_lj_inter_rep = ScoreType.mm_lj_inter_rep
- mm_lj_intra_atr = ScoreType.mm_lj_intra_atr
- mm_lj_intra_atr_ref = ScoreType.mm_lj_intra_atr_ref
- mm_lj_intra_rep = ScoreType.mm_lj_intra_rep
- mm_lj_intra_rep_ref = ScoreType.mm_lj_intra_rep_ref
- mm_stretch = ScoreType.mm_stretch
- mm_twist = ScoreType.mm_twist
- mm_twist_ref = ScoreType.mm_twist_ref
- multipole_elec = ScoreType.multipole_elec
- n_ci_2b_score_types = ScoreType.n_ci_2b_score_types
- n_score_types = ScoreType.end_of_score_type_enumeration
- n_shortranged_2b_score_types = ScoreType.n_shortranged_2b_score_types
- natbias_hh = ScoreType.natbias_hh
- natbias_hs = ScoreType.natbias_hs
- natbias_ss = ScoreType.natbias_ss
- natbias_stwist = ScoreType.natbias_stwist
- neigh_count = ScoreType.neigh_count
- neigh_vect = ScoreType.neigh_vect
- neigh_vect_raw = ScoreType.neigh_vect_raw
- nmer_pssm = ScoreType.nmer_pssm
- nmer_ref = ScoreType.nmer_ref
- nmer_svm = ScoreType.nmer_svm
- occ_sol_exact = ScoreType.occ_sol_exact
- occ_sol_fitted = ScoreType.occ_sol_fitted
- occ_sol_fitted_onebody = ScoreType.occ_sol_fitted_onebody
- omega = ScoreType.omega
- omega_ref = ScoreType.omega_ref
- orbitals_hpol_bb = ScoreType.orbitals_hpol_bb
- other_pose = ScoreType.other_pose
- overlap_chainbreak = ScoreType.overlap_chainbreak
- p_aa = ScoreType.p_aa
- p_aa_pp = ScoreType.p_aa_pp
- p_aa_pp_ref = ScoreType.p_aa_pp_ref
- p_aa_ss = ScoreType.p_aa_ss
- pack_stat = ScoreType.pack_stat
- pair = ScoreType.pair
- pci_cation_pi = ScoreType.pci_cation_pi
- pci_hbond = ScoreType.pci_hbond
- pci_pi_pi = ScoreType.pci_pi_pi
- pci_salt_bridge = ScoreType.pci_salt_bridge
- pcs = ScoreType.pcs
- pcs2 = ScoreType.pcs2
- pcsTs1 = ScoreType.pcsTs1
- pcsTs2 = ScoreType.pcsTs2
- pcsTs3 = ScoreType.pcsTs3
- pcsTs4 = ScoreType.pcsTs4
- pddf_score = ScoreType.pddf_score
- peptide_bond = ScoreType.peptide_bond
- pocket_constraint = ScoreType.pocket_constraint
- pro_close = ScoreType.pro_close
- pro_close_ref = ScoreType.pro_close_ref
- python = ScoreType.n_ci_2b_score_types
- rama = ScoreType.rama
- rama2b = ScoreType.rama2b
- rama_prepro = ScoreType.rama_prepro
- rama_ref = ScoreType.rama_ref
- rdc = ScoreType.rdc
- rdc_rohl = ScoreType.rdc_rohl
- rdc_segments = ScoreType.rdc_segments
- ref = ScoreType.ref
- ref_nc = ScoreType.ref_nc
- res_type_constraint = ScoreType.res_type_constraint
- res_type_linking_constraint = ScoreType.res_type_linking_constraint
- rg = ScoreType.rg
- rg_local = ScoreType.rg_local
- ring_close = ScoreType.ring_close
- rms = ScoreType.rms
- rna_backbone_backbone = ScoreType.rna_backbone_backbone
- rna_base_axis = ScoreType.rna_base_axis
- rna_base_axis_pairwise = ScoreType.rna_base_axis_pairwise
- rna_base_backbone = ScoreType.rna_base_backbone
- rna_base_pair = ScoreType.rna_base_pair
- rna_base_pair_pairwise = ScoreType.rna_base_pair_pairwise
- rna_base_stack = ScoreType.rna_base_stack
- rna_base_stack_axis = ScoreType.rna_base_stack_axis
- rna_base_stack_axis_pairwise = ScoreType.rna_base_stack_axis_pairwise
- rna_base_stack_pairwise = ScoreType.rna_base_stack_pairwise
- rna_base_stagger = ScoreType.rna_base_stagger
- rna_base_stagger_pairwise = ScoreType.rna_base_stagger_pairwise
- rna_bond_geometry = ScoreType.rna_bond_geometry
- rna_bulge = ScoreType.rna_bulge
- rna_chem_map = ScoreType.rna_chem_map
- rna_chem_map_lores = ScoreType.rna_chem_map_lores
- rna_chem_shift = ScoreType.rna_chem_shift
- rna_data_backbone = ScoreType.rna_data_backbone
- rna_data_base = ScoreType.rna_data_base
- rna_fa_atr_base = ScoreType.rna_fa_atr_base
- rna_fa_rep_base = ScoreType.rna_fa_rep_base
- rna_jr_suite = ScoreType.rna_jr_suite
- rna_mg_point = ScoreType.rna_mg_point
- rna_mg_point_indirect = ScoreType.rna_mg_point_indirect
- rna_repulsive = ScoreType.rna_repulsive
- rna_rg = ScoreType.rna_rg
- rna_sugar_close = ScoreType.rna_sugar_close
- rna_suite = ScoreType.rna_suite
- rna_torsion = ScoreType.rna_torsion
- rna_torsion_sc = ScoreType.rna_torsion_sc
- rna_vdw = ScoreType.rna_vdw
- rsigma = ScoreType.rsigma
- sa = ScoreType.sa
- saxs_cen_score = ScoreType.saxs_cen_score
- saxs_fa_score = ScoreType.saxs_fa_score
- saxs_score = ScoreType.saxs_score
- seqdep_ref = ScoreType.seqdep_ref
- sheet = ScoreType.sheet
- sidechain_neighbors = ScoreType.sidechain_neighbors
- site_constraint = ScoreType.site_constraint
- special_rot = ScoreType.special_rot
- split_unfolded_two_body = ScoreType.split_unfolded_two_body
- ss_contact_worst = ScoreType.ss_contact_worst
- ss_pair = ScoreType.ss_pair
- stack_elec = ScoreType.stack_elec
- stack_elec_base_base = ScoreType.stack_elec_base_base
- stack_elec_base_bb = ScoreType.stack_elec_base_bb
- suck = ScoreType.suck
- sugar_bb = ScoreType.sugar_bb
- suiteness_bonus = ScoreType.suiteness_bonus
- surface = ScoreType.surface
- symE_bonus = ScoreType.symE_bonus
- sym_lig = ScoreType.sym_lig
- total_score = ScoreType.total_score
- unfolded = ScoreType.unfolded
- vdw = ScoreType.vdw
- xtal_ml = ScoreType.xtal_ml
- xtal_rfree = ScoreType.xtal_rfree
- xtal_rwork = ScoreType.xtal_rwork
- yhh_planarity = ScoreType.yhh_planarity
|
class ScoringManager(rosetta.utility.SingletonBase_core_scoring_ScoringManager_t) |
| |
- Method resolution order:
- ScoringManager
- rosetta.utility.SingletonBase_core_scoring_ScoringManager_t
- builtins.object
Methods defined here:
- __init__(self, /, *args, **kwargs)
- Initialize self. See help(type(self)) for accurate signature.
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_memb_etable(...) from builtins.PyCapsule
- add_memb_etable(self : rosetta.core.scoring.ScoringManager, name : str, etable : core::scoring::etable::MembEtable) -> NoneType
pba
- energy_method(...) from builtins.PyCapsule
- energy_method(self : rosetta.core.scoring.ScoringManager, t : rosetta.core.scoring.ScoreType, options : core::scoring::methods::EnergyMethodOptions) -> rosetta.core.scoring.methods.EnergyMethod
- etable(...) from builtins.PyCapsule
- etable(*args, **kwargs)
Overloaded function.
1. etable(self : rosetta.core.scoring.ScoringManager, options_in : core::scoring::methods::EnergyMethodOptions) -> rosetta.std.weak_ptr_const_core_scoring_etable_Etable_t
Request an etable specifying an EnergyMethodOptions object; internally
this will retrieve the EtableOptions object, and invoke the EtableOptions
version of this function.
2. etable(self : rosetta.core.scoring.ScoringManager, options_in : rosetta.core.scoring.etable.EtableOptions) -> rosetta.std.weak_ptr_const_core_scoring_etable_Etable_t
Request an etable specifying an EtableOptions; internally this will
query the ScoringManager's map from EtableOptions to Etables for the desired
Etable, and construct a new one if needed.
3. etable(self : rosetta.core.scoring.ScoringManager, etable_id : str) -> rosetta.std.weak_ptr_const_core_scoring_etable_Etable_t
Create and return an etable specified only by the etable_type of the
etable::EtableOptions class. This, internally, will create an EtableOptions object,
initialized from the command line, set the etable_type of this object, and then
invoke the etable( EtableOptions ) method.
- factory_register(...) from builtins.PyCapsule
- factory_register(self : rosetta.core.scoring.ScoringManager, creator : rosetta.core.scoring.methods.EnergyMethodCreator) -> NoneType
- get_AtomVDW(...) from builtins.PyCapsule
- get_AtomVDW(self : rosetta.core.scoring.ScoringManager, atom_type_set_name : str) -> rosetta.core.scoring.AtomVDW
- get_CHIEnergyFunction(...) from builtins.PyCapsule
- get_CHIEnergyFunction(*args, **kwargs)
Overloaded function.
1. get_CHIEnergyFunction(rosetta.core.scoring.ScoringManager) -> core::scoring::carbohydrates::CHIEnergyFunction
2. get_CHIEnergyFunction(self : rosetta.core.scoring.ScoringManager, setup_sampling_data : bool) -> core::scoring::carbohydrates::CHIEnergyFunction
3. get_CHIEnergyFunction(self : rosetta.core.scoring.ScoringManager, setup_sampling_data : bool, sampling_step_size : float) -> core::scoring::carbohydrates::CHIEnergyFunction
- get_CarbonHBondPotential(...) from builtins.PyCapsule
- get_CarbonHBondPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::carbon_hbonds::CarbonHBondPotential
- get_CenHBPotential(...) from builtins.PyCapsule
- get_CenHBPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.CenHBPotential
- get_CenRotEnvPairPotential(...) from builtins.PyCapsule
- get_CenRotEnvPairPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.CenRotEnvPairPotential
- get_CentroidDisulfidePotential(...) from builtins.PyCapsule
- get_CentroidDisulfidePotential(rosetta.core.scoring.ScoringManager) -> core::scoring::disulfides::CentroidDisulfidePotential
- get_DDPLookupTable(...) from builtins.PyCapsule
- get_DDPLookupTable(rosetta.core.scoring.ScoringManager) -> core::scoring::interface_::DDPlookup
- get_DNABFormPotential(...) from builtins.PyCapsule
- get_DNABFormPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DNABFormPotential
- get_DNATorsionPotential(...) from builtins.PyCapsule
- get_DNATorsionPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DNATorsionPotential
- get_DNA_BasePotential(...) from builtins.PyCapsule
- get_DNA_BasePotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DNA_BasePotential
- get_DNA_DihedralPotential(...) from builtins.PyCapsule
- get_DNA_DihedralPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DNA_DihedralPotential
- get_DNA_EnvPairPotential(...) from builtins.PyCapsule
- get_DNA_EnvPairPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DNA_EnvPairPotential
- get_DatabaseOccSolEne(...) from builtins.PyCapsule
- get_DatabaseOccSolEne(self : rosetta.core.scoring.ScoringManager, atom_type_set_name : str, min_occ_energy : float) -> core::scoring::geometric_solvation::DatabaseOccSolEne
- get_DirectReadoutPotential(...) from builtins.PyCapsule
- get_DirectReadoutPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::dna::DirectReadoutPotential
- get_DisulfideMatchingPotential(...) from builtins.PyCapsule
- get_DisulfideMatchingPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::disulfides::DisulfideMatchingPotential
- get_EnvPairPotential(...) from builtins.PyCapsule
- get_EnvPairPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.EnvPairPotential
- get_FACTSPotential(...) from builtins.PyCapsule
- get_FACTSPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::FACTSPotential
- get_FullatomDisulfidePotential(...) from builtins.PyCapsule
- get_FullatomDisulfidePotential(rosetta.core.scoring.ScoringManager) -> core::scoring::disulfides::FullatomDisulfidePotential
- get_GenBornPotential(...) from builtins.PyCapsule
- get_GenBornPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.GenBornPotential
- get_MMBondAngleLibrary(...) from builtins.PyCapsule
- get_MMBondAngleLibrary(rosetta.core.scoring.ScoringManager) -> core::scoring::mm::MMBondAngleLibrary
- get_MMBondLengthLibrary(...) from builtins.PyCapsule
- get_MMBondLengthLibrary(rosetta.core.scoring.ScoringManager) -> core::scoring::mm::MMBondLengthLibrary
- get_MMLJEnergyTable(...) from builtins.PyCapsule
- get_MMLJEnergyTable(rosetta.core.scoring.ScoringManager) -> core::scoring::mm::MMLJEnergyTable
- get_MMLJLibrary(...) from builtins.PyCapsule
- get_MMLJLibrary(rosetta.core.scoring.ScoringManager) -> core::scoring::mm::MMLJLibrary
- get_MMTorsionLibrary(...) from builtins.PyCapsule
- get_MMTorsionLibrary(rosetta.core.scoring.ScoringManager) -> core::scoring::mm::MMTorsionLibrary
- get_MembraneData(...) from builtins.PyCapsule
- get_MembraneData(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.membrane.MembraneData
- get_MembranePotential(...) from builtins.PyCapsule
- get_MembranePotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.MembranePotential
- get_Membrane_FAPotential(...) from builtins.PyCapsule
- get_Membrane_FAPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Membrane_FAPotential
- get_MultipoleElecPotential(...) from builtins.PyCapsule
- get_MultipoleElecPotential(self : rosetta.core.scoring.ScoringManager, options : core::scoring::methods::EnergyMethodOptions) -> rosetta.core.scoring.MultipoleElecPotential
- get_NVLookupTable(...) from builtins.PyCapsule
- get_NVLookupTable(rosetta.core.scoring.ScoringManager) -> core::scoring::nv::NVlookup
- get_OmegaTether(...) from builtins.PyCapsule
- get_OmegaTether(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.OmegaTether
- get_OrbitalsLookupTable(...) from builtins.PyCapsule
- get_OrbitalsLookupTable(rosetta.core.scoring.ScoringManager) -> core::scoring::orbitals::OrbitalsLookup
- get_P_AA(...) from builtins.PyCapsule
- get_P_AA(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.P_AA
- get_P_AA_ss(...) from builtins.PyCapsule
- get_P_AA_ss(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.P_AA_ss
- get_PairEPotential(...) from builtins.PyCapsule
- get_PairEPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.PairEPotential
- get_PoissonBoltzmannPotential(...) from builtins.PyCapsule
- get_PoissonBoltzmannPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.PoissonBoltzmannPotential
- get_ProQPotential(...) from builtins.PyCapsule
- get_ProQPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.ProQPotential
- get_RNA_AtomVDW(...) from builtins.PyCapsule
- get_RNA_AtomVDW(rosetta.core.scoring.ScoringManager) -> core::scoring::rna::RNA_AtomVDW
- get_RNA_ChemicalShiftPotential(...) from builtins.PyCapsule
- get_RNA_ChemicalShiftPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::rna::chemical_shift::RNA_ChemicalShiftPotential
- get_RNA_DMS_LowResolutionPotential(...) from builtins.PyCapsule
- get_RNA_DMS_LowResolutionPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::rna::data::RNA_DMS_LowResolutionPotential
- get_RNA_DMS_Potential(...) from builtins.PyCapsule
- get_RNA_DMS_Potential(rosetta.core.scoring.ScoringManager) -> core::scoring::rna::data::RNA_DMS_Potential
- get_RNA_LowResolutionPotential(...) from builtins.PyCapsule
- get_RNA_LowResolutionPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::rna::RNA_LowResolutionPotential
- get_RamaPrePro(...) from builtins.PyCapsule
- get_RamaPrePro(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.RamaPrePro
RotamerLibrary & get_RotamerLibrary() const;
- get_Ramachandran(...) from builtins.PyCapsule
- get_Ramachandran(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran
- get_Ramachandran2B(...) from builtins.PyCapsule
- get_Ramachandran2B(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran2B
- get_Ramachandran2B_ptr(...) from builtins.PyCapsule
- get_Ramachandran2B_ptr(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran2B
- get_Ramachandran_nonconst(...) from builtins.PyCapsule
- get_Ramachandran_nonconst(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran
Get a non-const reference to the Ramachandran object.
Warning! Probably not threadsafe! Needed, though, for
lazy loading.
- get_Ramachandran_ptr(...) from builtins.PyCapsule
- get_Ramachandran_ptr(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran
- get_Ramachandran_ptr_nonconst(...) from builtins.PyCapsule
- get_Ramachandran_ptr_nonconst(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.Ramachandran
Get a non-const owning pointer to the Ramachandran object.
Warning! Probably not threadsafe! Needed, though, for
lazy loading.
- get_SASAPotential(...) from builtins.PyCapsule
- get_SASAPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.SASAPotential
- get_SecondaryStructurePotential(...) from builtins.PyCapsule
- get_SecondaryStructurePotential(rosetta.core.scoring.ScoringManager) -> core::scoring::SecondaryStructurePotential
- get_SmoothEnvPairPotential(...) from builtins.PyCapsule
- get_SmoothEnvPairPotential(rosetta.core.scoring.ScoringManager) -> rosetta.core.scoring.SmoothEnvPairPotential
- get_SplitUnfoldedTwoBodyPotential(...) from builtins.PyCapsule
- get_SplitUnfoldedTwoBodyPotential(self : rosetta.core.scoring.ScoringManager, label_type : str, value_type : str, score_func_type : str) -> core::scoring::SplitUnfoldedTwoBodyPotential
- get_UnfoldedStatePotential(...) from builtins.PyCapsule
- get_UnfoldedStatePotential(self : rosetta.core.scoring.ScoringManager, type : str) -> core::scoring::UnfoldedStatePotential
- get_VdWTinkerPotential(...) from builtins.PyCapsule
- get_VdWTinkerPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::VdWTinkerPotential
- get_WaterAdductHBondPotential(...) from builtins.PyCapsule
- get_WaterAdductHBondPotential(rosetta.core.scoring.ScoringManager) -> core::scoring::WaterAdductHBondPotential
- get_cloned_aa_comp_setup_helpers(...) from builtins.PyCapsule
- get_cloned_aa_comp_setup_helpers(self : rosetta.core.scoring.ScoringManager, options : core::scoring::methods::EnergyMethodOptions) -> rosetta.utility.vector1_std_shared_ptr_core_scoring_aa_composition_energy_AACompositionEnergySetup_t
Get a vector of owning pointers to data used by the AACompositionEnergy score term.
If this vector has not yet been populated, this loads the data from disk (lazy loading). NOT THREADSAFE.
Vikram K. Mulligan (vmullig.edu).
- get_cp_rep_map_byname(...) from builtins.PyCapsule
- get_cp_rep_map_byname(rosetta.core.scoring.ScoringManager) -> rosetta.std.map_std_string_std_map_std_string_std_string_std_less_std_string_std_allocator_std_pair_const_std_string_std_string_t
Get an owning pointer to data used by the FA_ElecEnergy in beta_nov15 mode.
If the data have not been loaded, this loads the data (lazy loading). NOT THREADSAFE.
Vikram K. Mulligan (vmullig.edu).
- has_energy_method(...) from builtins.PyCapsule
- has_energy_method(self : rosetta.core.scoring.ScoringManager, t : rosetta.core.scoring.ScoreType) -> bool
- make_partially_soft_etable(...) from builtins.PyCapsule
- make_partially_soft_etable(self : rosetta.core.scoring.ScoringManager, name : str, etable_options : rosetta.core.scoring.etable.EtableOptions) -> core::scoring::etable::Etable
make etable for extra partially softies
- memb_etable(...) from builtins.PyCapsule
- memb_etable(self : rosetta.core.scoring.ScoringManager, table_id : str) -> rosetta.std.weak_ptr_const_core_scoring_etable_MembEtable_t
pba
Methods inherited from rosetta.utility.SingletonBase_core_scoring_ScoringManager_t:
- get_instance(...) from builtins.PyCapsule
- get_instance() -> core::scoring::ScoringManager
|
class SecondaryStructurePotential(builtins.object) |
|
secondary structure scoring cut from classic rosetta structure.h/structure.cc |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.SecondaryStructurePotential) -> NoneType
2. __init__(self : rosetta.core.scoring.SecondaryStructurePotential, : rosetta.core.scoring.SecondaryStructurePotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- rsigma_dot_initializer(...) from builtins.PyCapsule
- rsigma_dot_initializer(rsigma_dot : ObjexxFCL::FArray4D<double>) -> NoneType
- score(...) from builtins.PyCapsule
- score(self : rosetta.core.scoring.SecondaryStructurePotential, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.SecondaryStructureWeights, hs_score : float, ss_score : float, rsigma_score : float, sheet_score : float) -> NoneType
score secondary structure
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.SecondaryStructurePotential, pose : rosetta.core.pose.Pose) -> NoneType
|
class SecondaryStructureWeights(builtins.object) |
|
Holds weights and flags for configuring a SecondaryStructureEnergy evaluation |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.SecondaryStructureWeights) -> NoneType
2. __init__(self : rosetta.core.scoring.SecondaryStructureWeights, s : rosetta.core.scoring.SecondaryStructureWeights) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SecondaryStructureWeights, s : rosetta.core.scoring.SecondaryStructureWeights) -> rosetta.core.scoring.SecondaryStructureWeights
copy assignment
- get_antiparallel_weight(...) from builtins.PyCapsule
- get_antiparallel_weight(rosetta.core.scoring.SecondaryStructureWeights) -> float
antiparallel strand weight
- get_handedness_score_flag(...) from builtins.PyCapsule
- get_handedness_score_flag(rosetta.core.scoring.SecondaryStructureWeights) -> bool
using handedness score?
- get_localstrandpair_penalty(...) from builtins.PyCapsule
- get_localstrandpair_penalty(rosetta.core.scoring.SecondaryStructureWeights) -> float
local strand pair penalty
- get_max_strand_dist_cutoff(...) from builtins.PyCapsule
- get_max_strand_dist_cutoff(rosetta.core.scoring.SecondaryStructureWeights) -> float
max strand distance cutoff
- get_parallel_weight(...) from builtins.PyCapsule
- get_parallel_weight(rosetta.core.scoring.SecondaryStructureWeights) -> float
parallel strand weight
- get_seq_sep_scale(...) from builtins.PyCapsule
- get_seq_sep_scale(rosetta.core.scoring.SecondaryStructureWeights) -> float
sequence separation scale
- get_ss_cutoff(...) from builtins.PyCapsule
- get_ss_cutoff(rosetta.core.scoring.SecondaryStructureWeights) -> int
- get_ss_lowstrand(...) from builtins.PyCapsule
- get_ss_lowstrand(rosetta.core.scoring.SecondaryStructureWeights) -> int
- get_strand_dist_cutoff(...) from builtins.PyCapsule
- get_strand_dist_cutoff(rosetta.core.scoring.SecondaryStructureWeights) -> float
strand distance cutoff
- get_stretch_strand_dist_cutoff(...) from builtins.PyCapsule
- get_stretch_strand_dist_cutoff(rosetta.core.scoring.SecondaryStructureWeights) -> bool
stretching the strand distance cutoff?
- set_antiparallel_weight(...) from builtins.PyCapsule
- set_antiparallel_weight(self : rosetta.core.scoring.SecondaryStructureWeights, weight : float) -> NoneType
set antiparallel strand weight
- set_handedness_score_flag(...) from builtins.PyCapsule
- set_handedness_score_flag(self : rosetta.core.scoring.SecondaryStructureWeights, flag : bool) -> NoneType
use the handedness score
- set_localstrandpair_penalty(...) from builtins.PyCapsule
- set_localstrandpair_penalty(self : rosetta.core.scoring.SecondaryStructureWeights, penalty : float) -> NoneType
set local strand pair penalty
- set_max_strand_dist_cutoff(...) from builtins.PyCapsule
- set_max_strand_dist_cutoff(self : rosetta.core.scoring.SecondaryStructureWeights, cutoff : float) -> NoneType
set max strand distance cutoff
- set_parallel_weight(...) from builtins.PyCapsule
- set_parallel_weight(self : rosetta.core.scoring.SecondaryStructureWeights, weight : float) -> NoneType
set parallel strand weight
- set_seq_sep_scale(...) from builtins.PyCapsule
- set_seq_sep_scale(self : rosetta.core.scoring.SecondaryStructureWeights, scale : float) -> NoneType
set sequence separation scale
- set_ss_cutoff(...) from builtins.PyCapsule
- set_ss_cutoff(self : rosetta.core.scoring.SecondaryStructureWeights, setting : int) -> NoneType
- set_ss_lowstrand(...) from builtins.PyCapsule
- set_ss_lowstrand(self : rosetta.core.scoring.SecondaryStructureWeights, setting : int) -> NoneType
- set_strand_dist_cutoff(...) from builtins.PyCapsule
- set_strand_dist_cutoff(self : rosetta.core.scoring.SecondaryStructureWeights, cutoff : float) -> NoneType
set strand distance cutoff
- set_stretch_strand_dist_cutoff(...) from builtins.PyCapsule
- set_stretch_strand_dist_cutoff(self : rosetta.core.scoring.SecondaryStructureWeights, flag : bool) -> NoneType
stretch the strand distance cutoff
- setup_parallel_antiparallel_weights(...) from builtins.PyCapsule
- setup_parallel_antiparallel_weights(*args, **kwargs)
Overloaded function.
1. setup_parallel_antiparallel_weights(rosetta.core.scoring.SecondaryStructureWeights) -> NoneType
setup parallel/antiparallel weights according to scheme
2. setup_parallel_antiparallel_weights(self : rosetta.core.scoring.SecondaryStructureWeights, randomize_weights : bool) -> NoneType
setup parallel/antiparallel weights according to scheme
|
class SmoothEnvPairPotential(builtins.object) |
|
/////////////////////
///////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.SmoothEnvPairPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SmoothEnvPairPotential, : rosetta.core.scoring.SmoothEnvPairPotential) -> rosetta.core.scoring.SmoothEnvPairPotential
- compute_centroid_environment(...) from builtins.PyCapsule
- compute_centroid_environment(self : rosetta.core.scoring.SmoothEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- compute_dcentroid_environment(...) from builtins.PyCapsule
- compute_dcentroid_environment(self : rosetta.core.scoring.SmoothEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
- evaluate_env_and_cbeta_deriv(...) from builtins.PyCapsule
- evaluate_env_and_cbeta_deriv(self : rosetta.core.scoring.SmoothEnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, d_env_score : rosetta.numeric.xyzVector_double_t, d_cb_score6 : rosetta.numeric.xyzVector_double_t, d_cb_score12 : rosetta.numeric.xyzVector_double_t) -> NoneType
- evaluate_env_and_cbeta_scores(...) from builtins.PyCapsule
- evaluate_env_and_cbeta_scores(self : rosetta.core.scoring.SmoothEnvPairPotential, pose : rosetta.core.pose.Pose, rsd : rosetta.core.conformation.Residue, env_score : float, cb_score6 : float, cb_score12 : float) -> NoneType
- evaluate_pair_and_cenpack_deriv(...) from builtins.PyCapsule
- evaluate_pair_and_cenpack_deriv(self : rosetta.core.scoring.SmoothEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, d_pair : float, d_cenpack : float) -> NoneType
- evaluate_pair_and_cenpack_score(...) from builtins.PyCapsule
- evaluate_pair_and_cenpack_score(self : rosetta.core.scoring.SmoothEnvPairPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cendist : float, pair_contribution : float, cenpack_contribution : float) -> NoneType
- finalize(...) from builtins.PyCapsule
- finalize(self : rosetta.core.scoring.SmoothEnvPairPotential, pose : rosetta.core.pose.Pose) -> NoneType
|
class SmoothScoreTermCoeffs(builtins.object) |
| |
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.SmoothScoreTermCoeffs) -> NoneType
2. __init__(self : rosetta.core.scoring.SmoothScoreTermCoeffs, : rosetta.core.scoring.SmoothScoreTermCoeffs) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_gaussian(...) from builtins.PyCapsule
- add_gaussian(self : rosetta.core.scoring.SmoothScoreTermCoeffs, g_in : rosetta.numeric.xyzVector_double_t) -> NoneType
- add_sigmoid(...) from builtins.PyCapsule
- add_sigmoid(self : rosetta.core.scoring.SmoothScoreTermCoeffs, s_in : rosetta.numeric.xyzVector_double_t) -> NoneType
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.SmoothScoreTermCoeffs, : rosetta.core.scoring.SmoothScoreTermCoeffs) -> rosetta.core.scoring.SmoothScoreTermCoeffs
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.SmoothScoreTermCoeffs) -> NoneType
- dfunc(...) from builtins.PyCapsule
- dfunc(self : rosetta.core.scoring.SmoothScoreTermCoeffs, x : float) -> float
- func(...) from builtins.PyCapsule
- func(self : rosetta.core.scoring.SmoothScoreTermCoeffs, x : float) -> float
- gaussian(...) from builtins.PyCapsule
- gaussian(self : rosetta.core.scoring.SmoothScoreTermCoeffs, i : int) -> rosetta.numeric.xyzVector_double_t
- ngaussians(...) from builtins.PyCapsule
- ngaussians(rosetta.core.scoring.SmoothScoreTermCoeffs) -> int
- nsigmoids(...) from builtins.PyCapsule
- nsigmoids(rosetta.core.scoring.SmoothScoreTermCoeffs) -> int
- shift(...) from builtins.PyCapsule
- shift(*args, **kwargs)
Overloaded function.
1. shift(self : rosetta.core.scoring.SmoothScoreTermCoeffs, s_in : float) -> NoneType
2. shift(rosetta.core.scoring.SmoothScoreTermCoeffs) -> float
- sigmoid(...) from builtins.PyCapsule
- sigmoid(self : rosetta.core.scoring.SmoothScoreTermCoeffs, i : int) -> rosetta.numeric.xyzVector_double_t
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class Strands(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.Strands) -> NoneType
2. __init__(self : rosetta.core.scoring.Strands, total_residue : int) -> NoneType
3. __init__(self : rosetta.core.scoring.Strands, s : rosetta.core.scoring.Strands) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __str__(...) from builtins.PyCapsule
- __str__(rosetta.core.scoring.Strands) -> str
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.Strands, s : rosetta.core.scoring.Strands) -> rosetta.core.scoring.Strands
copy assignment
- clear(...) from builtins.PyCapsule
- clear(rosetta.core.scoring.Strands) -> NoneType
- resize(...) from builtins.PyCapsule
- resize(self : rosetta.core.scoring.Strands, nres : int) -> NoneType
Data descriptors defined here:
- SS_dimer
- SS_resnum
- SS_strand
- SS_strand_end
- dimer_neighbor
- total_SS_dimer
- total_strands
|
class TenANeighborEdge(rosetta.core.graph.Edge) |
| |
- Method resolution order:
- TenANeighborEdge
- rosetta.core.graph.Edge
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, owner : rosetta.core.graph.Graph, first_node_ind : int, second_node_ind : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.TenANeighborEdge, source : rosetta.core.graph.Edge) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.TenANeighborEdge) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.TenANeighborEdge) -> int
Methods inherited from rosetta.core.graph.Edge:
- get_first_node_ind(...) from builtins.PyCapsule
- get_first_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the lower node
- get_other_ind(...) from builtins.PyCapsule
- get_other_ind(self : rosetta.core.graph.Edge, node_index : int) -> int
returns the index of the one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_other_node(...) from builtins.PyCapsule
- get_other_node(*args, **kwargs)
Overloaded function.
1. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
2. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a non-const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_second_node_ind(...) from builtins.PyCapsule
- get_second_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the upper node
- is_loop(...) from builtins.PyCapsule
- is_loop(rosetta.core.graph.Edge) -> bool
Is this edge a loop? In Pseudographs, loop edges are incident twice on a single vertex.
- same_edge(...) from builtins.PyCapsule
- same_edge(self : rosetta.core.graph.Edge, node1 : int, node2 : int) -> bool
Is this the same edge as another edge (node1,node2)? Note:
this graph does not work for multi-graphs. Edges must be unique.
- set_pos_in_owners_list(...) from builtins.PyCapsule
- set_pos_in_owners_list(self : rosetta.core.graph.Edge, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
called only by class Graph, this function gives the Edge the data it needs
to later delete itself from its owner's edge list in constant time.
|
class TenANeighborGraph(ContextGraph) |
| |
- Method resolution order:
- TenANeighborGraph
- ContextGraph
- rosetta.core.graph.Graph
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(self : handle, num_nodes : int) -> NoneType
3. __init__(handle, rosetta.core.scoring.TenANeighborGraph) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.TenANeighborGraph, source : rosetta.core.scoring.TenANeighborGraph) -> rosetta.core.scoring.TenANeighborGraph
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.TenANeighborGraph) -> rosetta.core.scoring.ContextGraph
- conditionally_add_edge(...) from builtins.PyCapsule
- conditionally_add_edge(self : rosetta.core.scoring.TenANeighborGraph, lower_node_id : int, upper_node_id : int, dsq : float) -> NoneType
- delete_edge(...) from builtins.PyCapsule
- delete_edge(self : rosetta.core.scoring.TenANeighborGraph, edge : rosetta.core.graph.Edge) -> NoneType
- neighbor_cutoff(...) from builtins.PyCapsule
- neighbor_cutoff(rosetta.core.scoring.TenANeighborGraph) -> float
- update_from_pose(...) from builtins.PyCapsule
- update_from_pose(self : rosetta.core.scoring.TenANeighborGraph, pose : rosetta.core.pose.Pose) -> NoneType
Methods inherited from rosetta.core.graph.Graph:
- add_edge(...) from builtins.PyCapsule
- add_edge(*args, **kwargs)
Overloaded function.
1. add_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
add an edge between two vertices. Invokes "create_edge" from the derived class.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
2. add_edge(self : rosetta.core.graph.Graph, example_edge : rosetta.core.graph.Edge) -> rosetta.core.graph.Edge
add an edge to this graph copying the data from an edge in another graph.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
- all_pairs_shortest_paths(...) from builtins.PyCapsule
- all_pairs_shortest_paths(rosetta.core.graph.Graph) -> ObjexxFCL::FArray2D<int>
O(V^3). Computes all pairs shortest paths using Warshall's algorithm
and writes all the path distances to the two-dimensional table.
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- copy_connectivity(...) from builtins.PyCapsule
- copy_connectivity(self : rosetta.core.graph.Graph, source : rosetta.core.graph.Graph) -> NoneType
copy the edge connectivity from a source graph with a potentially
unknown type.
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Graph) -> NoneType
delete all the edges present in the graph
- drop_all_edges_for_node(...) from builtins.PyCapsule
- drop_all_edges_for_node(self : rosetta.core.graph.Graph, node : int) -> NoneType
delete all the edges for a single vertex in the graph
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
2. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a const pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
- focused_edge(...) from builtins.PyCapsule
- focused_edge(*args, **kwargs)
Overloaded function.
1. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a pointer to the focused edge
2. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a const-pointer to the focused edge
- getTotalMemoryUsage(...) from builtins.PyCapsule
- getTotalMemoryUsage(rosetta.core.graph.Graph) -> int
returns a count of all the memory used by every vertex and edge in a graph
by invoking the polymorphic count_static_memory and count_dynamic_memory of each
(possibly derived) node and edge object as well as for the (possibly derived) graph
class.
- get_edge_exists(...) from builtins.PyCapsule
- get_edge_exists(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> bool
is an edge already present in the graph? O(V) worst case. O(1) iff all vertices have O(1) edges
- get_node(...) from builtins.PyCapsule
- get_node(*args, **kwargs)
Overloaded function.
1. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
2. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
self pointers
2. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Graph) -> int
- num_nodes(...) from builtins.PyCapsule
- num_nodes(rosetta.core.graph.Graph) -> int
the number of nodes in the graph
- print_vertices(...) from builtins.PyCapsule
- print_vertices(rosetta.core.graph.Graph) -> NoneType
send summary information to the screen for all vertices in the graph
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.graph.Graph, num_nodes : int) -> NoneType
set the number of nodes in the graph -- deletes any existing edges in the graph
|
class TenANeighborNode(rosetta.core.graph.Node) |
| |
- Method resolution order:
- TenANeighborNode
- rosetta.core.graph.Node
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, : rosetta.core.graph.Graph, node_id : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_neighbors_mass(...) from builtins.PyCapsule
- add_neighbors_mass(self : rosetta.core.scoring.TenANeighborNode, neighbors_mass : float) -> NoneType
To be called by TenANeighborEdge only
called at the time of edge addition
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.TenANeighborNode, source : rosetta.core.graph.Node) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.TenANeighborNode) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.TenANeighborNode) -> int
- neighbor_mass(...) from builtins.PyCapsule
- neighbor_mass(*args, **kwargs)
Overloaded function.
1. neighbor_mass(self : rosetta.core.scoring.TenANeighborNode, mass : float) -> NoneType
set the neighbor mass for a vertex
2. neighbor_mass(rosetta.core.scoring.TenANeighborNode) -> float
return the neighbor mass for a vertex
- subtract_neighbors_mass(...) from builtins.PyCapsule
- subtract_neighbors_mass(self : rosetta.core.scoring.TenANeighborNode, neighbors_mass : float) -> NoneType
To be called by TenANeighborEdge only
called at the time of edge deletion
- sum_of_neighbors_masses(...) from builtins.PyCapsule
- sum_of_neighbors_masses(rosetta.core.scoring.TenANeighborNode) -> float
Methods inherited from rosetta.core.graph.Node:
- add_edge(...) from builtins.PyCapsule
- add_edge(self : rosetta.core.graph.Node, edge_ptr : core::graph::Edge, : rosetta.core.graph.EdgeListIterator) -> NoneType
adds edge pointer to edge list; returns an iterator to the new
list element
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its edge list
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its edge list
- const_lower_edge_list_begin(...) from builtins.PyCapsule
- const_lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its lower-edge list
- const_lower_edge_list_end(...) from builtins.PyCapsule
- const_lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its lower-edge list
- const_upper_edge_list_begin(...) from builtins.PyCapsule
- const_upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its upper-edge list
- const_upper_edge_list_end(...) from builtins.PyCapsule
- const_upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its upper-edge list
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Node) -> NoneType
deletes all edges incident upon this node
- drop_edge(...) from builtins.PyCapsule
- drop_edge(self : rosetta.core.graph.Node, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
removes an edge iterator from the node's edge list. Only called by Edge class.
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its edge list
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its edge list
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
a "slow" (linear) search for an edge.
2. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
- get_node_index(...) from builtins.PyCapsule
- get_node_index(rosetta.core.graph.Node) -> int
the index for this node
- get_num_edges_to_larger_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_larger_indexed_nodes(rosetta.core.graph.Node) -> int
the number of upper neighbors -- which "self" neighborness is counted if a loop edge
is present
- get_num_edges_to_smaller_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_smaller_indexed_nodes(rosetta.core.graph.Node) -> int
the number of lower neighbors
- loop_incident(...) from builtins.PyCapsule
- loop_incident(rosetta.core.graph.Node) -> bool
NOTE TO SELF: remove loop support
- lower_edge_list_begin(...) from builtins.PyCapsule
- lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its lower-edge list
- lower_edge_list_end(...) from builtins.PyCapsule
- lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its lower-edge list
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Node) -> int
the number of edges incident on this node, which may include a loop edge
- num_neighbors_counting_self(...) from builtins.PyCapsule
- num_neighbors_counting_self(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as a neighbor.
- num_neighbors_counting_self_static(...) from builtins.PyCapsule
- num_neighbors_counting_self_static(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as neighbor. Defaults to
num_neighbors_counting_self() but can be set to other values as well.
Useful in calculation of symmetrical structures.
- print(...) from builtins.PyCapsule
- print(rosetta.core.graph.Node) -> NoneType
send summaray data about this node to the screen
- set_num_neighbors_counting_self_static(...) from builtins.PyCapsule
- set_num_neighbors_counting_self_static(self : rosetta.core.graph.Node, neighbor : int) -> NoneType
manually change the number of neighbors for a Node. Used
for symmetry scoring
- upper_edge_list_begin(...) from builtins.PyCapsule
- upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its upper-edge list
- upper_edge_list_end(...) from builtins.PyCapsule
- upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its upper-edge list
|
class TwelveANeighborEdge(rosetta.core.graph.Edge) |
| |
- Method resolution order:
- TwelveANeighborEdge
- rosetta.core.graph.Edge
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, owner : rosetta.core.graph.Graph, first_node_ind : int, second_node_ind : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.TwelveANeighborEdge, source : rosetta.core.graph.Edge) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.TwelveANeighborEdge) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.TwelveANeighborEdge) -> int
Methods inherited from rosetta.core.graph.Edge:
- get_first_node_ind(...) from builtins.PyCapsule
- get_first_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the lower node
- get_other_ind(...) from builtins.PyCapsule
- get_other_ind(self : rosetta.core.graph.Edge, node_index : int) -> int
returns the index of the one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_other_node(...) from builtins.PyCapsule
- get_other_node(*args, **kwargs)
Overloaded function.
1. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
2. get_other_node(self : rosetta.core.graph.Edge, node_index : int) -> rosetta.core.graph.Node
returns a non-const pointer to one node given the index of the other.
node_index must be one of the two nodes that this edge is incident upon.
- get_second_node_ind(...) from builtins.PyCapsule
- get_second_node_ind(rosetta.core.graph.Edge) -> int
returns the index of the upper node
- is_loop(...) from builtins.PyCapsule
- is_loop(rosetta.core.graph.Edge) -> bool
Is this edge a loop? In Pseudographs, loop edges are incident twice on a single vertex.
- same_edge(...) from builtins.PyCapsule
- same_edge(self : rosetta.core.graph.Edge, node1 : int, node2 : int) -> bool
Is this the same edge as another edge (node1,node2)? Note:
this graph does not work for multi-graphs. Edges must be unique.
- set_pos_in_owners_list(...) from builtins.PyCapsule
- set_pos_in_owners_list(self : rosetta.core.graph.Edge, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
called only by class Graph, this function gives the Edge the data it needs
to later delete itself from its owner's edge list in constant time.
|
class TwelveANeighborGraph(ContextGraph) |
| |
- Method resolution order:
- TwelveANeighborGraph
- ContextGraph
- rosetta.core.graph.Graph
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(self : handle, num_nodes : int) -> NoneType
3. __init__(handle, rosetta.core.scoring.TwelveANeighborGraph) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.TwelveANeighborGraph, source : rosetta.core.scoring.TwelveANeighborGraph) -> rosetta.core.scoring.TwelveANeighborGraph
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.TwelveANeighborGraph) -> rosetta.core.scoring.ContextGraph
- conditionally_add_edge(...) from builtins.PyCapsule
- conditionally_add_edge(self : rosetta.core.scoring.TwelveANeighborGraph, lower_node_id : int, upper_node_id : int, dsq : float) -> NoneType
- delete_edge(...) from builtins.PyCapsule
- delete_edge(self : rosetta.core.scoring.TwelveANeighborGraph, edge : rosetta.core.graph.Edge) -> NoneType
- neighbor_cutoff(...) from builtins.PyCapsule
- neighbor_cutoff(rosetta.core.scoring.TwelveANeighborGraph) -> float
- update_from_pose(...) from builtins.PyCapsule
- update_from_pose(self : rosetta.core.scoring.TwelveANeighborGraph, pose : rosetta.core.pose.Pose) -> NoneType
Methods inherited from rosetta.core.graph.Graph:
- add_edge(...) from builtins.PyCapsule
- add_edge(*args, **kwargs)
Overloaded function.
1. add_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
add an edge between two vertices. Invokes "create_edge" from the derived class.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
2. add_edge(self : rosetta.core.graph.Graph, example_edge : rosetta.core.graph.Edge) -> rosetta.core.graph.Edge
add an edge to this graph copying the data from an edge in another graph.
Returns a pointer to the edge after its been added, allowing the calling function
to immediately set data for this edge.
- all_pairs_shortest_paths(...) from builtins.PyCapsule
- all_pairs_shortest_paths(rosetta.core.graph.Graph) -> ObjexxFCL::FArray2D<int>
O(V^3). Computes all pairs shortest paths using Warshall's algorithm
and writes all the path distances to the two-dimensional table.
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- copy_connectivity(...) from builtins.PyCapsule
- copy_connectivity(self : rosetta.core.graph.Graph, source : rosetta.core.graph.Graph) -> NoneType
copy the edge connectivity from a source graph with a potentially
unknown type.
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Graph) -> NoneType
delete all the edges present in the graph
- drop_all_edges_for_node(...) from builtins.PyCapsule
- drop_all_edges_for_node(self : rosetta.core.graph.Graph, node : int) -> NoneType
delete all the edges for a single vertex in the graph
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Graph) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of the (unordered) edge list for the graph.
this edge list contains all the edges in the graph, not simply those for a particular vertex
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
2. find_edge(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> rosetta.core.graph.Edge
returns a const pointer to the edge connecting nodes node1 and node2, if that edge exists
in the graph, o.w. returns 0. Focuses the graph on this edge for fast subsequent retrieval.
- focused_edge(...) from builtins.PyCapsule
- focused_edge(*args, **kwargs)
Overloaded function.
1. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a pointer to the focused edge
2. focused_edge(rosetta.core.graph.Graph) -> rosetta.core.graph.Edge
returns a const-pointer to the focused edge
- getTotalMemoryUsage(...) from builtins.PyCapsule
- getTotalMemoryUsage(rosetta.core.graph.Graph) -> int
returns a count of all the memory used by every vertex and edge in a graph
by invoking the polymorphic count_static_memory and count_dynamic_memory of each
(possibly derived) node and edge object as well as for the (possibly derived) graph
class.
- get_edge_exists(...) from builtins.PyCapsule
- get_edge_exists(self : rosetta.core.graph.Graph, node1 : int, node2 : int) -> bool
is an edge already present in the graph? O(V) worst case. O(1) iff all vertices have O(1) edges
- get_node(...) from builtins.PyCapsule
- get_node(*args, **kwargs)
Overloaded function.
1. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
2. get_node(self : rosetta.core.graph.Graph, index : int) -> rosetta.core.graph.Node
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
self pointers
2. get_self_ptr(rosetta.core.graph.Graph) -> rosetta.core.graph.Graph
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Graph) -> int
- num_nodes(...) from builtins.PyCapsule
- num_nodes(rosetta.core.graph.Graph) -> int
the number of nodes in the graph
- print_vertices(...) from builtins.PyCapsule
- print_vertices(rosetta.core.graph.Graph) -> NoneType
send summary information to the screen for all vertices in the graph
- set_num_nodes(...) from builtins.PyCapsule
- set_num_nodes(self : rosetta.core.graph.Graph, num_nodes : int) -> NoneType
set the number of nodes in the graph -- deletes any existing edges in the graph
|
class TwelveANeighborNode(rosetta.core.graph.Node) |
| |
- Method resolution order:
- TwelveANeighborNode
- rosetta.core.graph.Node
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, : rosetta.core.graph.Graph, node_id : int) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- copy_from(...) from builtins.PyCapsule
- copy_from(self : rosetta.core.scoring.TwelveANeighborNode, source : rosetta.core.graph.Node) -> NoneType
- count_dynamic_memory(...) from builtins.PyCapsule
- count_dynamic_memory(rosetta.core.scoring.TwelveANeighborNode) -> int
- count_static_memory(...) from builtins.PyCapsule
- count_static_memory(rosetta.core.scoring.TwelveANeighborNode) -> int
Methods inherited from rosetta.core.graph.Node:
- add_edge(...) from builtins.PyCapsule
- add_edge(self : rosetta.core.graph.Node, edge_ptr : core::graph::Edge, : rosetta.core.graph.EdgeListIterator) -> NoneType
adds edge pointer to edge list; returns an iterator to the new
list element
- const_edge_list_begin(...) from builtins.PyCapsule
- const_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its edge list
- const_edge_list_end(...) from builtins.PyCapsule
- const_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its edge list
- const_lower_edge_list_begin(...) from builtins.PyCapsule
- const_lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its lower-edge list
- const_lower_edge_list_end(...) from builtins.PyCapsule
- const_lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its lower-edge list
- const_upper_edge_list_begin(...) from builtins.PyCapsule
- const_upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the beginning of its upper-edge list
- const_upper_edge_list_end(...) from builtins.PyCapsule
- const_upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListConstIterator
returns a const iterator to the end of its upper-edge list
- drop_all_edges(...) from builtins.PyCapsule
- drop_all_edges(rosetta.core.graph.Node) -> NoneType
deletes all edges incident upon this node
- drop_edge(...) from builtins.PyCapsule
- drop_edge(self : rosetta.core.graph.Node, edge_iterator : rosetta.core.graph.EdgeListIterator) -> NoneType
removes an edge iterator from the node's edge list. Only called by Edge class.
- edge_list_begin(...) from builtins.PyCapsule
- edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its edge list
- edge_list_end(...) from builtins.PyCapsule
- edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its edge list
- find_edge(...) from builtins.PyCapsule
- find_edge(*args, **kwargs)
Overloaded function.
1. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
a "slow" (linear) search for an edge.
2. find_edge(self : rosetta.core.graph.Node, other_node_index : int) -> core::graph::Edge
- get_node_index(...) from builtins.PyCapsule
- get_node_index(rosetta.core.graph.Node) -> int
the index for this node
- get_num_edges_to_larger_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_larger_indexed_nodes(rosetta.core.graph.Node) -> int
the number of upper neighbors -- which "self" neighborness is counted if a loop edge
is present
- get_num_edges_to_smaller_indexed_nodes(...) from builtins.PyCapsule
- get_num_edges_to_smaller_indexed_nodes(rosetta.core.graph.Node) -> int
the number of lower neighbors
- loop_incident(...) from builtins.PyCapsule
- loop_incident(rosetta.core.graph.Node) -> bool
NOTE TO SELF: remove loop support
- lower_edge_list_begin(...) from builtins.PyCapsule
- lower_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its lower-edge list
- lower_edge_list_end(...) from builtins.PyCapsule
- lower_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its lower-edge list
- num_edges(...) from builtins.PyCapsule
- num_edges(rosetta.core.graph.Node) -> int
the number of edges incident on this node, which may include a loop edge
- num_neighbors_counting_self(...) from builtins.PyCapsule
- num_neighbors_counting_self(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as a neighbor.
- num_neighbors_counting_self_static(...) from builtins.PyCapsule
- num_neighbors_counting_self_static(rosetta.core.graph.Node) -> int
the number of neighbors counting "self" as neighbor. Defaults to
num_neighbors_counting_self() but can be set to other values as well.
Useful in calculation of symmetrical structures.
- print(...) from builtins.PyCapsule
- print(rosetta.core.graph.Node) -> NoneType
send summaray data about this node to the screen
- set_num_neighbors_counting_self_static(...) from builtins.PyCapsule
- set_num_neighbors_counting_self_static(self : rosetta.core.graph.Node, neighbor : int) -> NoneType
manually change the number of neighbors for a Node. Used
for symmetry scoring
- upper_edge_list_begin(...) from builtins.PyCapsule
- upper_edge_list_begin(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the beginning of its upper-edge list
- upper_edge_list_end(...) from builtins.PyCapsule
- upper_edge_list_end(rosetta.core.graph.Node) -> rosetta.core.graph.EdgeListIterator
returns a non-const iterator to the end of its upper-edge list
|
class VdWTinkerPoseInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- VdWTinkerPoseInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(handle, rosetta.core.scoring.VdWTinkerPoseInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.VdWTinkerPoseInfo, : rosetta.core.scoring.VdWTinkerPoseInfo) -> rosetta.core.scoring.VdWTinkerPoseInfo
- being_packed(...) from builtins.PyCapsule
- being_packed(self : rosetta.core.scoring.VdWTinkerPoseInfo, seqpos : int) -> bool
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.VdWTinkerPoseInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.VdWTinkerPoseInfo, pose : rosetta.core.pose.Pose) -> NoneType
- placeholder_info(...) from builtins.PyCapsule
- placeholder_info(self : rosetta.core.scoring.VdWTinkerPoseInfo, seqpos : int) -> rosetta.core.scoring.VdWTinkerResidueInfo
- placeholder_residue(...) from builtins.PyCapsule
- placeholder_residue(self : rosetta.core.scoring.VdWTinkerPoseInfo, seqpos : int) -> rosetta.core.conformation.Residue
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.VdWTinkerPoseInfo, i : int) -> rosetta.core.scoring.VdWTinkerResidueInfo
2. residue_info(self : rosetta.core.scoring.VdWTinkerPoseInfo, i : int) -> rosetta.core.scoring.VdWTinkerResidueInfo
- set_placeholder(...) from builtins.PyCapsule
- set_placeholder(self : rosetta.core.scoring.VdWTinkerPoseInfo, i : int, rsd : rosetta.core.conformation.Residue, info : rosetta.core.scoring.VdWTinkerResidueInfo) -> NoneType
- set_repack_list(...) from builtins.PyCapsule
- set_repack_list(self : rosetta.core.scoring.VdWTinkerPoseInfo, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.VdWTinkerPoseInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class VdWTinkerPotential(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.VdWTinkerPotential) -> NoneType
2. __init__(self : rosetta.core.scoring.VdWTinkerPotential, : rosetta.core.scoring.VdWTinkerPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- amoeba_type_lookup(...) from builtins.PyCapsule
- amoeba_type_lookup(self : rosetta.core.scoring.VdWTinkerPotential, atomname : str, resname : str, variantname : str) -> int
Look up Amoeba type by resname/atomname/variant name
- assign_all_amoeba_types(...) from builtins.PyCapsule
- assign_all_amoeba_types(self : rosetta.core.scoring.VdWTinkerPotential, pose : rosetta.core.pose.Pose) -> NoneType
called prior to scoring, eg
- assign_residue_amoeba_type(...) from builtins.PyCapsule
- assign_residue_amoeba_type(self : rosetta.core.scoring.VdWTinkerPotential, rsd : rosetta.core.conformation.Residue, mp : rosetta.core.scoring.VdWTinkerResidueInfo) -> NoneType
called prior to scoring, eg
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.VdWTinkerPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.VdWTinkerResidueInfo, mp2 : rosetta.core.scoring.VdWTinkerResidueInfo, pose : rosetta.core.pose.Pose, factor : float, r1_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- get_res_res_vdw(...) from builtins.PyCapsule
- get_res_res_vdw(self : rosetta.core.scoring.VdWTinkerPotential, rsd1 : rosetta.core.conformation.Residue, mp1 : rosetta.core.scoring.VdWTinkerResidueInfo, rsd2 : rosetta.core.conformation.Residue, mp2 : rosetta.core.scoring.VdWTinkerResidueInfo) -> float
- get_rotamers_vdw_info(...) from builtins.PyCapsule
- get_rotamers_vdw_info(self : rosetta.core.scoring.VdWTinkerPotential, pose : rosetta.core.pose.Pose, : rosetta.core.conformation.RotamerSetBase) -> NoneType
Get the amoeba info for rotamers
- read_in_amoeba_parameters(...) from builtins.PyCapsule
- read_in_amoeba_parameters(rosetta.core.scoring.VdWTinkerPotential) -> NoneType
read in parameters for amoeba and mappings between
Rosetta residues/atoms and Amoeba types
- read_in_vdw_tinker_parameters(...) from builtins.PyCapsule
- read_in_vdw_tinker_parameters(rosetta.core.scoring.VdWTinkerPotential) -> NoneType
read in vdw parameters for amoeba types
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.VdWTinkerPotential, pose : rosetta.core.pose.Pose, repacking_residues : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.VdWTinkerPotential, pose : rosetta.core.pose.Pose) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.VdWTinkerPotential, pose : rosetta.core.pose.Pose, seqpos : int) -> NoneType
|
class VdWTinkerResidueInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- VdWTinkerResidueInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle) -> NoneType
2. __init__(self : handle, rsd : rosetta.core.conformation.Residue) -> NoneType
3. __init__(handle, rosetta.core.scoring.VdWTinkerResidueInfo) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.VdWTinkerResidueInfo, : rosetta.core.scoring.VdWTinkerResidueInfo) -> rosetta.core.scoring.VdWTinkerResidueInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.VdWTinkerResidueInfo) -> rosetta.basic.datacache.CacheableData
- copy_clone(...) from builtins.PyCapsule
- copy_clone(rosetta.core.scoring.VdWTinkerResidueInfo) -> rosetta.core.scoring.VdWTinkerResidueInfo
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.VdWTinkerResidueInfo, rsd : rosetta.core.conformation.Residue) -> NoneType
- nonconst_vdw_type(...) from builtins.PyCapsule
- nonconst_vdw_type(self : rosetta.core.scoring.VdWTinkerResidueInfo, atm : int) -> int
- vdw_type(...) from builtins.PyCapsule
- vdw_type(self : rosetta.core.scoring.VdWTinkerResidueInfo, atm : int) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class VdWTinkerRotamerSetInfo(rosetta.basic.datacache.CacheableData) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
- Method resolution order:
- VdWTinkerRotamerSetInfo
- rosetta.basic.datacache.CacheableData
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.VdWTinkerRotamerSetInfo) -> NoneType
2. __init__(self : handle, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.VdWTinkerRotamerSetInfo, : rosetta.core.scoring.VdWTinkerRotamerSetInfo) -> rosetta.core.scoring.VdWTinkerRotamerSetInfo
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.VdWTinkerRotamerSetInfo) -> rosetta.basic.datacache.CacheableData
- initialize(...) from builtins.PyCapsule
- initialize(self : rosetta.core.scoring.VdWTinkerRotamerSetInfo, rotamer_set : rosetta.core.conformation.RotamerSetBase) -> NoneType
dont forget to 0 the born_radii
- residue_info(...) from builtins.PyCapsule
- residue_info(*args, **kwargs)
Overloaded function.
1. residue_info(self : rosetta.core.scoring.VdWTinkerRotamerSetInfo, i : int) -> rosetta.core.scoring.VdWTinkerResidueInfo
2. residue_info(self : rosetta.core.scoring.VdWTinkerRotamerSetInfo, i : int) -> rosetta.core.scoring.VdWTinkerResidueInfo
- size(...) from builtins.PyCapsule
- size(rosetta.core.scoring.VdWTinkerRotamerSetInfo) -> int
Methods inherited from rosetta.basic.datacache.CacheableData:
- get_self_ptr(...) from builtins.PyCapsule
- get_self_ptr(*args, **kwargs)
Overloaded function.
1. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
self pointers
2. get_self_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.basic.datacache.CacheableData
- get_self_weak_ptr(...) from builtins.PyCapsule
- get_self_weak_ptr(*args, **kwargs)
Overloaded function.
1. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_const_basic_datacache_CacheableData_t
2. get_self_weak_ptr(rosetta.basic.datacache.CacheableData) -> rosetta.std.weak_ptr_basic_datacache_CacheableData_t
|
class WaterAdductHBondPotential(builtins.object) |
|
/////////////////////////////////////////////////////////////////////////////////////////////////
/////////////////////////////////////////////////////////////////////////////////////////////////
///////////////////////////////////////////////////////////////////////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.WaterAdductHBondPotential) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.WaterAdductHBondPotential, : rosetta.core.scoring.WaterAdductHBondPotential) -> rosetta.core.scoring.WaterAdductHBondPotential
- fill_h2o_hbond_set(...) from builtins.PyCapsule
- fill_h2o_hbond_set(self : rosetta.core.scoring.WaterAdductHBondPotential, pose : rosetta.core.pose.Pose, hbond_set : core::scoring::hbonds::HBondSet) -> NoneType
Fills the hbond set with hydrogen bonds to water; clears the original hbonds in the set
and also resets the hbond_options in the input hbond set.
- get_residue_residue_h2o_hbonds_1way(...) from builtins.PyCapsule
- get_residue_residue_h2o_hbonds_1way(self : rosetta.core.scoring.WaterAdductHBondPotential, don_rsd : rosetta.core.conformation.Residue, acc_rsd : rosetta.core.conformation.Residue, don_nb : int, acc_nb : int, hbond_set : core::scoring::hbonds::HBondSet) -> NoneType
- h2o_hbond_score_1way(...) from builtins.PyCapsule
- h2o_hbond_score_1way(self : rosetta.core.scoring.WaterAdductHBondPotential, h2o_rsd : rosetta.core.conformation.Residue, other_rsd : rosetta.core.conformation.Residue) -> float
- water_adduct_hbond_score(...) from builtins.PyCapsule
- water_adduct_hbond_score(self : rosetta.core.scoring.WaterAdductHBondPotential, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> float
|
class min_pair_data(builtins.object) |
| |
Methods defined here:
- __eq__(...) from builtins.PyCapsule
- __eq__(rosetta.core.scoring.min_pair_data, rosetta.core.scoring.min_pair_data) -> bool
- __hash__(...) from builtins.PyCapsule
- __hash__(rosetta.core.scoring.min_pair_data) -> int
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.min_pair_data, int) -> NoneType
2. __init__(rosetta.core.scoring.min_pair_data, int) -> NoneType
- __int__(...) from builtins.PyCapsule
- __int__(rosetta.core.scoring.min_pair_data) -> int
- __ne__(...) from builtins.PyCapsule
- __ne__(rosetta.core.scoring.min_pair_data, rosetta.core.scoring.min_pair_data) -> bool
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- __repr__(...) from builtins.PyCapsule
- __repr__(rosetta.core.scoring.min_pair_data) -> str
Data and other attributes defined here:
- cst_respair_data = min_pair_data.cst_respair_data
- elec_pair_nblist = min_pair_data.elec_pair_nblist
- etab_classic_intrares_pair_nblist = min_pair_data.etab_classic_intrares_pair_nblist
- etab_pair_nblist = min_pair_data.etab_pair_nblist
- fa_custom_pair_dist_data = min_pair_data.fa_custom_pair_dist_data
- fa_dslf_respair_data = min_pair_data.fa_dslf_respair_data
- geom_solv_pair_nblist = min_pair_data.geom_solv_pair_nblist
- hbond_respair_data = min_pair_data.n_min_pair_data
- lk_PolarNonPolar_pair_nblist = min_pair_data.lk_PolarNonPolar_pair_nblist
- lkb_respair_data = min_pair_data.lkb_respair_data
- mg_pair_nblist = min_pair_data.mg_pair_nblist
- mp_respair_data = min_pair_data.mp_respair_data
- n_min_pair_data = min_pair_data.n_min_pair_data
- vdw_respair_data = min_pair_data.vdw_respair_data
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