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- builtins.object
-
- AtomPairEnergy
- CubicPolynomial
- Etable
-
- MembEtable
- EtableEvaluator
-
- AnalyticEtableEvaluator
- TableLookupEvaluator
- EtableOptions
- EtableParamsOnePair
- ExtraQuadraticRepulsion
- SplineParameters
- rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy(rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy)
-
- BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t
-
- AnalyticEtableEnergy
- BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t
-
- TableLookupEtableEnergy
- rosetta.core.scoring.methods.EnergyMethodCreator(builtins.object)
-
- EtableClassicIntraEnergyCreator
- EtableEnergyCreator
class AnalyticEtableEnergy(BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) |
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- Method resolution order:
- AnalyticEtableEnergy
- BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t
- rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy
- rosetta.core.scoring.methods.TwoBodyEnergy
- rosetta.core.scoring.methods.EnergyMethod
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.etable.Etable, rosetta.core.scoring.methods.EnergyMethodOptions) -> NoneType
doc
2. __init__(self : handle, etable_in : rosetta.core.scoring.etable.Etable, options : rosetta.core.scoring.methods.EnergyMethodOptions, do_classic_intrares : bool) -> NoneType
3. __init__(handle, rosetta.core.scoring.etable.AnalyticEtableEnergy) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.etable.AnalyticEtableEnergy) -> rosetta.core.scoring.methods.EnergyMethod
clone
- defines_intrares_energy(...) from builtins.PyCapsule
- defines_intrares_energy(self : rosetta.core.scoring.etable.AnalyticEtableEnergy, : rosetta.core.scoring.EMapVector) -> bool
//////////////////////////////////////////////////////////////////////////
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.etable.AnalyticEtableEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- interres_evaluator(...) from builtins.PyCapsule
- interres_evaluator(*args, **kwargs)
Overloaded function.
1. interres_evaluator(rosetta.core.scoring.etable.AnalyticEtableEnergy) -> rosetta.core.scoring.etable.AnalyticEtableEvaluator
2. interres_evaluator(rosetta.core.scoring.etable.AnalyticEtableEnergy) -> rosetta.core.scoring.etable.AnalyticEtableEvaluator
- intrares_evaluator(...) from builtins.PyCapsule
- intrares_evaluator(*args, **kwargs)
Overloaded function.
1. intrares_evaluator(rosetta.core.scoring.etable.AnalyticEtableEnergy) -> rosetta.core.scoring.etable.AnalyticEtableEvaluator
2. intrares_evaluator(rosetta.core.scoring.etable.AnalyticEtableEnergy) -> rosetta.core.scoring.etable.AnalyticEtableEvaluator
- setup_for_scoring_(...) from builtins.PyCapsule
- setup_for_scoring_(self : rosetta.core.scoring.etable.AnalyticEtableEnergy, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
Methods inherited from BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t:
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy, : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, dsq : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, bb : float, dsq : float) -> NoneType
3. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, ape : rosetta.core.scoring.etable.AtomPairEnergy) -> NoneType
- atomic_interaction_cutoff(...) from builtins.PyCapsule
- atomic_interaction_cutoff(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> float
- backbone_backbone_energy(...) from builtins.PyCapsule
- backbone_backbone_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- backbone_sidechain_energy(...) from builtins.PyCapsule
- backbone_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_backbone(...) from builtins.PyCapsule
- bump_energy_backbone(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_full(...) from builtins.PyCapsule
- bump_energy_full(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- calculate_interres(...) from builtins.PyCapsule
- calculate_interres(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> bool
- calculate_intrares(...) from builtins.PyCapsule
- calculate_intrares(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue) -> bool
- divides_backbone_and_sidechain_energetics(...) from builtins.PyCapsule
- divides_backbone_and_sidechain_energetics(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
- eval_atom_derivative(...) from builtins.PyCapsule
- eval_atom_derivative(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_intrares_derivatives(...) from builtins.PyCapsule
- eval_intrares_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- eval_intrares_energy_ext(...) from builtins.PyCapsule
- eval_intrares_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, r1_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_total_energy(...) from builtins.PyCapsule
- finalize_total_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, totals : rosetta.core.scoring.EMapVector) -> NoneType
- get_count_pair_function(...) from builtins.PyCapsule
- get_count_pair_function(*args, **kwargs)
Overloaded function.
1. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
2. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- get_intrares_countpair(...) from builtins.PyCapsule
- get_intrares_countpair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> float
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.utility.vector1_bool) -> NoneType
- method_type(...) from builtins.PyCapsule
- method_type(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.EnergyMethodType
- min_pair_data_type(...) from builtins.PyCapsule
- min_pair_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.min_pair_data
- min_single_data_type(...) from builtins.PyCapsule
- min_single_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.min_single_data
- minimize_in_whole_structure_context(...) from builtins.PyCapsule
- minimize_in_whole_structure_context(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.core.pose.Pose) -> bool
- nblist_type(...) from builtins.PyCapsule
- nblist_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.EnergiesCacheableDataType.Enum
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- prepare_for_residue_pair(...) from builtins.PyCapsule
- prepare_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose) -> NoneType
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- requires_a_setup_for_derivatives_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- residue_pair_energy(...) from builtins.PyCapsule
- residue_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_pair_energy_ext(...) from builtins.PyCapsule
- residue_pair_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_derivatives_for_residue(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_derivatives_for_residue_pair(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_minimizing_for_residue(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_minimizing_for_residue_pair(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, res1_data_cache : rosetta.core.scoring.ResSingleMinimizationData, res2_data_cache : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.core.pose.Pose, : rosetta.utility.vector1_bool, : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_scoring_for_residue(...) from builtins.PyCapsule
- setup_for_scoring_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_scoring_for_residue_pair(...) from builtins.PyCapsule
- setup_for_scoring_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- sidechain_sidechain_energy(...) from builtins.PyCapsule
- sidechain_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
- use_extended_intrares_energy_interface(...) from builtins.PyCapsule
- use_extended_intrares_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
- use_extended_residue_pair_energy_interface(...) from builtins.PyCapsule
- use_extended_residue_pair_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
Methods inherited from rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy:
- evaluate_rotamer_background_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_background_energy_maps(self : rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer/background energies. Need not be overriden
in derived class -- by default, iterates over all rotamers in the set, and calls
derived class's residue_pair_energy method for each one against the background rotamer
Since short range rotamer pairs may not need calculation, the default method
looks at blocks of residue type pairs and only calls the residue_pair_energy method
if the rotamer pairs are within range
Methods inherited from rosetta.core.scoring.methods.TwoBodyEnergy:
- defines_intrares_dof_derivatives(...) from builtins.PyCapsule
- defines_intrares_dof_derivatives(self : rosetta.core.scoring.methods.TwoBodyEnergy, p : rosetta.core.pose.Pose) -> bool
Use the dof_derivative interface for this energy method when
calculating derivatives? It is possible to define both dof_derivatives and
atom-derivatives; they are not mutually exclusive.
- defines_intrares_energy_for_residue(...) from builtins.PyCapsule
- defines_intrares_energy_for_residue(self : rosetta.core.scoring.methods.TwoBodyEnergy, res : rosetta.core.conformation.Residue) -> bool
If a score function defines no intra-residue scores for a particular
residue, then it may opt-out of being asked during minimization to evaluate
the score for this residue.
- defines_score_for_residue_pair(...) from builtins.PyCapsule
- defines_score_for_residue_pair(self : rosetta.core.scoring.methods.TwoBodyEnergy, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, res_moving_wrt_eachother : bool) -> bool
During minimization, energy methods are allowed to decide that they say nothing
about a particular residue pair (e.g. no non-zero energy) and as a result they will not be queried for
a derivative or an energy. The default implementation returns "true" for all residue pairs.
Context-dependent two-body energies have the option of behaving as if they are context-independent
by returning "false" for residue pairs that do no move wrt each other.
- eval_intraresidue_dof_derivative(...) from builtins.PyCapsule
- eval_intraresidue_dof_derivative(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, dof_id : rosetta.core.id.DOF_ID, torsion_id : rosetta.core.id.TorsionID, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector) -> float
Evaluate the DOF derivative for a particular residue. The Pose merely serves as context,
and the input residue is not required to be a member of the Pose.
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, energies : rosetta.utility.vector1_float) -> NoneType
Batch computation of rotamer intrares energies. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer intrares energy map. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
Methods inherited from rosetta.core.scoring.methods.EnergyMethod:
- defines_high_order_terms(...) from builtins.PyCapsule
- defines_high_order_terms(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose) -> bool
Should this EnergyMethod have score and derivative evaluation
evaluated both in the context of the whole Pose and in the context
of residue or residue-pairs? This covers scoring terms like env-smooth
wherein the CBeta's get derivatives for increasing the neighbor counts
for surrounding residues, and terms like constraints, which are definable
on arbitrary number of residues (e.g. more than 2); both of these terms
could be used in RTMin, and both should use the residue and residue-pair
evaluation scheme with the MinimizationGraph for the majority of the
work they do. (Now, high-order constraints (3-body or above) will not
be properly evaluated within RTMin.). The default implementation
returns "false".
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
called at the end of derivatives evaluation
- score_types(...) from builtins.PyCapsule
- score_types(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns the score types that this energy method computes.
- version(...) from builtins.PyCapsule
- version(rosetta.core.scoring.methods.EnergyMethod) -> int
Return the version of the energy method
|
class AnalyticEtableEvaluator(EtableEvaluator) |
| |
- Method resolution order:
- AnalyticEtableEvaluator
- EtableEvaluator
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, etable : rosetta.core.scoring.etable.Etable) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, d2 : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, d2 : float) -> NoneType
- atom_pair_energy_v(...) from builtins.PyCapsule
- atom_pair_energy_v(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atrE : float, repE : float, solE : float, d2 : float) -> NoneType
- atom_pair_lk_energy_and_deriv_v(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v(*args, **kwargs)
Overloaded function.
1. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float) -> NoneType
2. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- atom_pair_lk_energy_and_deriv_v_efficient(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v_efficient(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, solE2 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- eval_dE_dR_over_r(...) from builtins.PyCapsule
- eval_dE_dR_over_r(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weights : rosetta.core.scoring.EMapVector, f1 : rosetta.numeric.xyzVector_double_t, f2 : rosetta.numeric.xyzVector_double_t) -> float
- eval_dE_dR_over_r_v(...) from builtins.PyCapsule
- eval_dE_dR_over_r_v(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weights : rosetta.core.scoring.EMapVector, f1 : rosetta.numeric.xyzVector_double_t, f2 : rosetta.numeric.xyzVector_double_t) -> float
- heavyatom_heavyatom_energy(...) from builtins.PyCapsule
- heavyatom_heavyatom_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, d2 : float, : int) -> float
Inline Methods For Trie-vs-Trie Algorithm
- heavyatom_hydrogenatom_energy(...) from builtins.PyCapsule
- heavyatom_hydrogenatom_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- hydrogenatom_heavyatom_energy(...) from builtins.PyCapsule
- hydrogenatom_heavyatom_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- hydrogenatom_hydrogenatom_energy(...) from builtins.PyCapsule
- hydrogenatom_hydrogenatom_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- pair_energy_H_v(...) from builtins.PyCapsule
- pair_energy_H_v(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy(...) from builtins.PyCapsule
- residue_atom_pair_energy(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
Atom pair energy inline type resolution functions
- residue_atom_pair_energy_backbone_backbone(...) from builtins.PyCapsule
- residue_atom_pair_energy_backbone_backbone(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_backbone(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_backbone(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_sidechain(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_sidechain(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_whole(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_whole(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- trie_vs_path(...) from builtins.PyCapsule
- trie_vs_path(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, trie1 : rosetta.core.scoring.trie.RotamerTrieBase, trie2 : rosetta.core.scoring.trie.RotamerTrieBase, cp : rosetta.core.scoring.trie.TrieCountPairBase, pair_energy_vector : rosetta.utility.vector1_float, temp_vector : rosetta.utility.vector1_float) -> NoneType
- trie_vs_trie(...) from builtins.PyCapsule
- trie_vs_trie(self : rosetta.core.scoring.etable.AnalyticEtableEvaluator, trie1 : rosetta.core.scoring.trie.RotamerTrieBase, trie2 : rosetta.core.scoring.trie.RotamerTrieBase, cp : rosetta.core.scoring.trie.TrieCountPairBase, pair_energy_table : ObjexxFCL::FArray2D<float>, temp_table : ObjexxFCL::FArray2D<float>) -> NoneType
Trie vs trie / trie vs path type resolution functions
Methods inherited from EtableEvaluator:
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.etable.EtableEvaluator, : rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.etable.EtableEvaluator
- atr_weight(...) from builtins.PyCapsule
- atr_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.EtableEvaluator) -> float
- rep_weight(...) from builtins.PyCapsule
- rep_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- set_scoretypes(...) from builtins.PyCapsule
- set_scoretypes(self : rosetta.core.scoring.etable.EtableEvaluator, st_atr_in : rosetta.core.scoring.ScoreType, st_rep_in : rosetta.core.scoring.ScoreType, st_sol_in : rosetta.core.scoring.ScoreType) -> NoneType
- set_weights(...) from builtins.PyCapsule
- set_weights(self : rosetta.core.scoring.etable.EtableEvaluator, weights : rosetta.core.scoring.EMapVector) -> NoneType
- sol_weight(...) from builtins.PyCapsule
- sol_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- st_atr(...) from builtins.PyCapsule
- st_atr(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_rep(...) from builtins.PyCapsule
- st_rep(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_sol(...) from builtins.PyCapsule
- st_sol(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- sum_energies(...) from builtins.PyCapsule
- sum_energies(self : rosetta.core.scoring.etable.EtableEvaluator, atr : float, rep : float, solv : float) -> float
|
class BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) |
| |
- Method resolution order:
- BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t
- rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy
- rosetta.core.scoring.methods.TwoBodyEnergy
- rosetta.core.scoring.methods.EnergyMethod
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rosetta.core.scoring.methods.EnergyMethodCreator, rosetta.core.scoring.etable.Etable, rosetta.core.scoring.methods.EnergyMethodOptions) -> NoneType
doc
2. __init__(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, creator : rosetta.core.scoring.methods.EnergyMethodCreator, etable_in : rosetta.core.scoring.etable.Etable, options : rosetta.core.scoring.methods.EnergyMethodOptions, do_classic_intrares_ : bool) -> NoneType
3. __init__(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_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.methods.ContextIndependentTwoBodyEnergy, : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, dsq : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, bb : float, dsq : float) -> NoneType
3. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, ape : rosetta.core.scoring.etable.AtomPairEnergy) -> NoneType
- atomic_interaction_cutoff(...) from builtins.PyCapsule
- atomic_interaction_cutoff(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> float
- backbone_backbone_energy(...) from builtins.PyCapsule
- backbone_backbone_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- backbone_sidechain_energy(...) from builtins.PyCapsule
- backbone_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_backbone(...) from builtins.PyCapsule
- bump_energy_backbone(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_full(...) from builtins.PyCapsule
- bump_energy_full(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- calculate_interres(...) from builtins.PyCapsule
- calculate_interres(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> bool
- calculate_intrares(...) from builtins.PyCapsule
- calculate_intrares(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue) -> bool
- divides_backbone_and_sidechain_energetics(...) from builtins.PyCapsule
- divides_backbone_and_sidechain_energetics(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
- eval_atom_derivative(...) from builtins.PyCapsule
- eval_atom_derivative(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_intrares_derivatives(...) from builtins.PyCapsule
- eval_intrares_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- eval_intrares_energy_ext(...) from builtins.PyCapsule
- eval_intrares_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, r1_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_total_energy(...) from builtins.PyCapsule
- finalize_total_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, totals : rosetta.core.scoring.EMapVector) -> NoneType
- get_count_pair_function(...) from builtins.PyCapsule
- get_count_pair_function(*args, **kwargs)
Overloaded function.
1. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
2. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- get_intrares_countpair(...) from builtins.PyCapsule
- get_intrares_countpair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> float
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.utility.vector1_bool) -> NoneType
- method_type(...) from builtins.PyCapsule
- method_type(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.EnergyMethodType
- min_pair_data_type(...) from builtins.PyCapsule
- min_pair_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.min_pair_data
- min_single_data_type(...) from builtins.PyCapsule
- min_single_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.min_single_data
- minimize_in_whole_structure_context(...) from builtins.PyCapsule
- minimize_in_whole_structure_context(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.core.pose.Pose) -> bool
- nblist_type(...) from builtins.PyCapsule
- nblist_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> rosetta.core.scoring.EnergiesCacheableDataType.Enum
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- prepare_for_residue_pair(...) from builtins.PyCapsule
- prepare_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose) -> NoneType
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- requires_a_setup_for_derivatives_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- residue_pair_energy(...) from builtins.PyCapsule
- residue_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_pair_energy_ext(...) from builtins.PyCapsule
- residue_pair_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_derivatives_for_residue(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_derivatives_for_residue_pair(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_minimizing_for_residue(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_minimizing_for_residue_pair(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, res1_data_cache : rosetta.core.scoring.ResSingleMinimizationData, res2_data_cache : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, : rosetta.core.pose.Pose, : rosetta.utility.vector1_bool, : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_scoring_for_residue(...) from builtins.PyCapsule
- setup_for_scoring_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_scoring_for_residue_pair(...) from builtins.PyCapsule
- setup_for_scoring_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- sidechain_sidechain_energy(...) from builtins.PyCapsule
- sidechain_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
- use_extended_intrares_energy_interface(...) from builtins.PyCapsule
- use_extended_intrares_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
- use_extended_residue_pair_energy_interface(...) from builtins.PyCapsule
- use_extended_residue_pair_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_AnalyticEtableEnergy_t) -> bool
Methods inherited from rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy:
- evaluate_rotamer_background_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_background_energy_maps(self : rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer/background energies. Need not be overriden
in derived class -- by default, iterates over all rotamers in the set, and calls
derived class's residue_pair_energy method for each one against the background rotamer
Since short range rotamer pairs may not need calculation, the default method
looks at blocks of residue type pairs and only calls the residue_pair_energy method
if the rotamer pairs are within range
Methods inherited from rosetta.core.scoring.methods.TwoBodyEnergy:
- defines_intrares_dof_derivatives(...) from builtins.PyCapsule
- defines_intrares_dof_derivatives(self : rosetta.core.scoring.methods.TwoBodyEnergy, p : rosetta.core.pose.Pose) -> bool
Use the dof_derivative interface for this energy method when
calculating derivatives? It is possible to define both dof_derivatives and
atom-derivatives; they are not mutually exclusive.
- defines_intrares_energy(...) from builtins.PyCapsule
- defines_intrares_energy(self : rosetta.core.scoring.methods.TwoBodyEnergy, weights : rosetta.core.scoring.EMapVector) -> bool
Two body energies are able to define intra-residue energies, and to do so
only in the presence of certain non-zero weights. The ScoreFunction will hand over its
weight set as it asks whether the energy method defines an intraresidue energy or not.
For example, the Etable method defines intra-residue energies only when one or more
of the fa_intra_{atr,rep,sol} weights are non-zero.
- defines_intrares_energy_for_residue(...) from builtins.PyCapsule
- defines_intrares_energy_for_residue(self : rosetta.core.scoring.methods.TwoBodyEnergy, res : rosetta.core.conformation.Residue) -> bool
If a score function defines no intra-residue scores for a particular
residue, then it may opt-out of being asked during minimization to evaluate
the score for this residue.
- defines_score_for_residue_pair(...) from builtins.PyCapsule
- defines_score_for_residue_pair(self : rosetta.core.scoring.methods.TwoBodyEnergy, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, res_moving_wrt_eachother : bool) -> bool
During minimization, energy methods are allowed to decide that they say nothing
about a particular residue pair (e.g. no non-zero energy) and as a result they will not be queried for
a derivative or an energy. The default implementation returns "true" for all residue pairs.
Context-dependent two-body energies have the option of behaving as if they are context-independent
by returning "false" for residue pairs that do no move wrt each other.
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
Evaluate the intra-residue energy for a given residue
- eval_intraresidue_dof_derivative(...) from builtins.PyCapsule
- eval_intraresidue_dof_derivative(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, dof_id : rosetta.core.id.DOF_ID, torsion_id : rosetta.core.id.TorsionID, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector) -> float
Evaluate the DOF derivative for a particular residue. The Pose merely serves as context,
and the input residue is not required to be a member of the Pose.
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, energies : rosetta.utility.vector1_float) -> NoneType
Batch computation of rotamer intrares energies. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer intrares energy map. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
Methods inherited from rosetta.core.scoring.methods.EnergyMethod:
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.core.scoring.methods.EnergyMethod
- defines_high_order_terms(...) from builtins.PyCapsule
- defines_high_order_terms(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose) -> bool
Should this EnergyMethod have score and derivative evaluation
evaluated both in the context of the whole Pose and in the context
of residue or residue-pairs? This covers scoring terms like env-smooth
wherein the CBeta's get derivatives for increasing the neighbor counts
for surrounding residues, and terms like constraints, which are definable
on arbitrary number of residues (e.g. more than 2); both of these terms
could be used in RTMin, and both should use the residue and residue-pair
evaluation scheme with the MinimizationGraph for the majority of the
work they do. (Now, high-order constraints (3-body or above) will not
be properly evaluated within RTMin.). The default implementation
returns "false".
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
called at the end of derivatives evaluation
- score_types(...) from builtins.PyCapsule
- score_types(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns the score types that this energy method computes.
- version(...) from builtins.PyCapsule
- version(rosetta.core.scoring.methods.EnergyMethod) -> int
Return the version of the energy method
|
class BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) |
| |
- Method resolution order:
- BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t
- rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy
- rosetta.core.scoring.methods.TwoBodyEnergy
- rosetta.core.scoring.methods.EnergyMethod
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rosetta.core.scoring.methods.EnergyMethodCreator, rosetta.core.scoring.etable.Etable, rosetta.core.scoring.methods.EnergyMethodOptions) -> NoneType
doc
2. __init__(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, creator : rosetta.core.scoring.methods.EnergyMethodCreator, etable_in : rosetta.core.scoring.etable.Etable, options : rosetta.core.scoring.methods.EnergyMethodOptions, do_classic_intrares_ : bool) -> NoneType
3. __init__(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_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.methods.ContextIndependentTwoBodyEnergy, : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, dsq : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, bb : float, dsq : float) -> NoneType
3. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, ape : rosetta.core.scoring.etable.AtomPairEnergy) -> NoneType
- atomic_interaction_cutoff(...) from builtins.PyCapsule
- atomic_interaction_cutoff(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> float
- backbone_backbone_energy(...) from builtins.PyCapsule
- backbone_backbone_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- backbone_sidechain_energy(...) from builtins.PyCapsule
- backbone_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_backbone(...) from builtins.PyCapsule
- bump_energy_backbone(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_full(...) from builtins.PyCapsule
- bump_energy_full(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- calculate_interres(...) from builtins.PyCapsule
- calculate_interres(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> bool
- calculate_intrares(...) from builtins.PyCapsule
- calculate_intrares(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue) -> bool
- divides_backbone_and_sidechain_energetics(...) from builtins.PyCapsule
- divides_backbone_and_sidechain_energetics(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
- eval_atom_derivative(...) from builtins.PyCapsule
- eval_atom_derivative(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_intrares_derivatives(...) from builtins.PyCapsule
- eval_intrares_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- eval_intrares_energy_ext(...) from builtins.PyCapsule
- eval_intrares_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, r1_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_total_energy(...) from builtins.PyCapsule
- finalize_total_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, totals : rosetta.core.scoring.EMapVector) -> NoneType
- get_count_pair_function(...) from builtins.PyCapsule
- get_count_pair_function(*args, **kwargs)
Overloaded function.
1. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
2. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- get_intrares_countpair(...) from builtins.PyCapsule
- get_intrares_countpair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> float
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.utility.vector1_bool) -> NoneType
- method_type(...) from builtins.PyCapsule
- method_type(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.EnergyMethodType
- min_pair_data_type(...) from builtins.PyCapsule
- min_pair_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.min_pair_data
- min_single_data_type(...) from builtins.PyCapsule
- min_single_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.min_single_data
- minimize_in_whole_structure_context(...) from builtins.PyCapsule
- minimize_in_whole_structure_context(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.core.pose.Pose) -> bool
- nblist_type(...) from builtins.PyCapsule
- nblist_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.EnergiesCacheableDataType.Enum
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- prepare_for_residue_pair(...) from builtins.PyCapsule
- prepare_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose) -> NoneType
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- requires_a_setup_for_derivatives_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- residue_pair_energy(...) from builtins.PyCapsule
- residue_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_pair_energy_ext(...) from builtins.PyCapsule
- residue_pair_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_derivatives_for_residue(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_derivatives_for_residue_pair(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_minimizing_for_residue(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_minimizing_for_residue_pair(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, res1_data_cache : rosetta.core.scoring.ResSingleMinimizationData, res2_data_cache : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.core.pose.Pose, : rosetta.utility.vector1_bool, : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_scoring_for_residue(...) from builtins.PyCapsule
- setup_for_scoring_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_scoring_for_residue_pair(...) from builtins.PyCapsule
- setup_for_scoring_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- sidechain_sidechain_energy(...) from builtins.PyCapsule
- sidechain_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
- use_extended_intrares_energy_interface(...) from builtins.PyCapsule
- use_extended_intrares_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
- use_extended_residue_pair_energy_interface(...) from builtins.PyCapsule
- use_extended_residue_pair_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
Methods inherited from rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy:
- evaluate_rotamer_background_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_background_energy_maps(self : rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer/background energies. Need not be overriden
in derived class -- by default, iterates over all rotamers in the set, and calls
derived class's residue_pair_energy method for each one against the background rotamer
Since short range rotamer pairs may not need calculation, the default method
looks at blocks of residue type pairs and only calls the residue_pair_energy method
if the rotamer pairs are within range
Methods inherited from rosetta.core.scoring.methods.TwoBodyEnergy:
- defines_intrares_dof_derivatives(...) from builtins.PyCapsule
- defines_intrares_dof_derivatives(self : rosetta.core.scoring.methods.TwoBodyEnergy, p : rosetta.core.pose.Pose) -> bool
Use the dof_derivative interface for this energy method when
calculating derivatives? It is possible to define both dof_derivatives and
atom-derivatives; they are not mutually exclusive.
- defines_intrares_energy(...) from builtins.PyCapsule
- defines_intrares_energy(self : rosetta.core.scoring.methods.TwoBodyEnergy, weights : rosetta.core.scoring.EMapVector) -> bool
Two body energies are able to define intra-residue energies, and to do so
only in the presence of certain non-zero weights. The ScoreFunction will hand over its
weight set as it asks whether the energy method defines an intraresidue energy or not.
For example, the Etable method defines intra-residue energies only when one or more
of the fa_intra_{atr,rep,sol} weights are non-zero.
- defines_intrares_energy_for_residue(...) from builtins.PyCapsule
- defines_intrares_energy_for_residue(self : rosetta.core.scoring.methods.TwoBodyEnergy, res : rosetta.core.conformation.Residue) -> bool
If a score function defines no intra-residue scores for a particular
residue, then it may opt-out of being asked during minimization to evaluate
the score for this residue.
- defines_score_for_residue_pair(...) from builtins.PyCapsule
- defines_score_for_residue_pair(self : rosetta.core.scoring.methods.TwoBodyEnergy, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, res_moving_wrt_eachother : bool) -> bool
During minimization, energy methods are allowed to decide that they say nothing
about a particular residue pair (e.g. no non-zero energy) and as a result they will not be queried for
a derivative or an energy. The default implementation returns "true" for all residue pairs.
Context-dependent two-body energies have the option of behaving as if they are context-independent
by returning "false" for residue pairs that do no move wrt each other.
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
Evaluate the intra-residue energy for a given residue
- eval_intraresidue_dof_derivative(...) from builtins.PyCapsule
- eval_intraresidue_dof_derivative(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, dof_id : rosetta.core.id.DOF_ID, torsion_id : rosetta.core.id.TorsionID, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector) -> float
Evaluate the DOF derivative for a particular residue. The Pose merely serves as context,
and the input residue is not required to be a member of the Pose.
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, energies : rosetta.utility.vector1_float) -> NoneType
Batch computation of rotamer intrares energies. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer intrares energy map. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
Methods inherited from rosetta.core.scoring.methods.EnergyMethod:
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.core.scoring.methods.EnergyMethod
- defines_high_order_terms(...) from builtins.PyCapsule
- defines_high_order_terms(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose) -> bool
Should this EnergyMethod have score and derivative evaluation
evaluated both in the context of the whole Pose and in the context
of residue or residue-pairs? This covers scoring terms like env-smooth
wherein the CBeta's get derivatives for increasing the neighbor counts
for surrounding residues, and terms like constraints, which are definable
on arbitrary number of residues (e.g. more than 2); both of these terms
could be used in RTMin, and both should use the residue and residue-pair
evaluation scheme with the MinimizationGraph for the majority of the
work they do. (Now, high-order constraints (3-body or above) will not
be properly evaluated within RTMin.). The default implementation
returns "false".
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
called at the end of derivatives evaluation
- score_types(...) from builtins.PyCapsule
- score_types(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns the score types that this energy method computes.
- version(...) from builtins.PyCapsule
- version(rosetta.core.scoring.methods.EnergyMethod) -> int
Return the version of the energy method
|
class Etable(builtins.object) |
|
Class definition for Etable |
|
Methods defined here:
- Wradius(...) from builtins.PyCapsule
- Wradius(rosetta.core.scoring.etable.Etable) -> float
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, rosetta.core.scoring.etable.EtableOptions) -> NoneType
doc
2. __init__(self : handle, atom_set_in : rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, options : rosetta.core.scoring.etable.EtableOptions, alternate_parameter_set : str) -> NoneType
3. __init__(handle, rosetta.core.scoring.etable.Etable) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- add_long_range_damping(...) from builtins.PyCapsule
- add_long_range_damping(rosetta.core.scoring.etable.Etable) -> bool
- analytic_etable_derivatives(...) from builtins.PyCapsule
- analytic_etable_derivatives(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, dljatrE_ddis : float, dljrepE_ddis : float, dfasolE_ddis : float, inv_d : float) -> NoneType
Analytically evaluate the energy derivatives for a pair of atoms
- analytic_etable_evaluation(...) from builtins.PyCapsule
- analytic_etable_evaluation(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, lj_atrE : float, lj_repE : float, fa_solE : float, d2 : float) -> NoneType
Use an analytic functional form of the etable to evaluate an atom-pair energy
without reading from the enormous and uncachable tables.
- analytic_lk_derivatives(...) from builtins.PyCapsule
- analytic_lk_derivatives(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, dfasolE1_ddis : float, dfasolE2_ddis : float, inv_d : float) -> NoneType
Analytically evaluate the LK solvation derivatives for a pair of atoms, separately
computing the derivative for atom2's desolvation of atom1 (dfasolE1_ddis) and atom1's desolvation
of atom2 (dfasolE2_ddis).
- analytic_lk_energy(...) from builtins.PyCapsule
- analytic_lk_energy(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, fa_solE1 : float, fa_solE2 : float) -> NoneType
Use an analytic functional form of the etable to evaluate only the LK atom-pair energy
computing the desolvation of atom1 by atom2 separately from the desolvation of atom2 by atom1.
- analytic_params_for_pair(...) from builtins.PyCapsule
- analytic_params_for_pair(self : rosetta.core.scoring.etable.Etable, atype1 : int, atype2 : int) -> rosetta.core.scoring.etable.EtableParamsOnePair
- atom_set(...) from builtins.PyCapsule
- atom_set(rosetta.core.scoring.etable.Etable) -> rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t
- atom_type(...) from builtins.PyCapsule
- atom_type(self : rosetta.core.scoring.etable.Etable, type : int) -> rosetta.core.chemical.AtomType
- cubic_polynomial_deriv(...) from builtins.PyCapsule
- cubic_polynomial_deriv(x : float, cp : rosetta.core.scoring.etable.CubicPolynomial) -> float
- cubic_polynomial_from_spline(...) from builtins.PyCapsule
- cubic_polynomial_from_spline(xlo : float, xhi : float, sp : rosetta.core.scoring.etable.SplineParameters) -> rosetta.core.scoring.etable.CubicPolynomial
- dljatr(...) from builtins.PyCapsule
- dljatr(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
const access to the deriv arrays
- dljrep(...) from builtins.PyCapsule
- dljrep(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
- dsolv(...) from builtins.PyCapsule
- dsolv(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
return the solvation derivative table that combines atom1 and atom2's desolvations
- dsolv1(...) from builtins.PyCapsule
- dsolv1(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
return the solvation derivative table for the desolvation of atom1 by atom2
- epsilon(...) from builtins.PyCapsule
- epsilon(rosetta.core.scoring.etable.Etable) -> float
- etable_disbins(...) from builtins.PyCapsule
- etable_disbins(rosetta.core.scoring.etable.Etable) -> float
- eval_cubic_polynomial(...) from builtins.PyCapsule
- eval_cubic_polynomial(x : float, sp : rosetta.core.scoring.etable.CubicPolynomial) -> float
- fasol_cubic_poly_far_xhi(...) from builtins.PyCapsule
- fasol_cubic_poly_far_xhi(rosetta.core.scoring.etable.Etable) -> float
- fasol_cubic_poly_far_xlo(...) from builtins.PyCapsule
- fasol_cubic_poly_far_xlo(rosetta.core.scoring.etable.Etable) -> float
- get_bins_per_A2(...) from builtins.PyCapsule
- get_bins_per_A2(rosetta.core.scoring.etable.Etable) -> int
- get_lj_hbond_OH_donor_dis(...) from builtins.PyCapsule
- get_lj_hbond_OH_donor_dis(rosetta.core.scoring.etable.Etable) -> float
- get_lj_hbond_dis(...) from builtins.PyCapsule
- get_lj_hbond_dis(rosetta.core.scoring.etable.Etable) -> float
- get_lj_hbond_hdis(...) from builtins.PyCapsule
- get_lj_hbond_hdis(rosetta.core.scoring.etable.Etable) -> float
- get_safe_max_dis2(...) from builtins.PyCapsule
- get_safe_max_dis2(rosetta.core.scoring.etable.Etable) -> float
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.Etable) -> float
- interpolated_analytic_etable_evaluation(...) from builtins.PyCapsule
- interpolated_analytic_etable_evaluation(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, lj_atrE : float, lj_repE : float, fa_solE : float, d2 : float) -> NoneType
Use the analytic_etable_evaluation function to evaluate the energy
of two atoms, but evaluate the function at the old grid points and then
interpolate between them the way the existing etable does (in square
distance space). Useful for comparing the original etable evaluation with the
analytic evaluation.
- lj_radius(...) from builtins.PyCapsule
- lj_radius(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lennard-Jones radius for an atom.
- lj_slope_intercept(...) from builtins.PyCapsule
- lj_slope_intercept(rosetta.core.scoring.etable.Etable) -> float
- lj_switch_dis2sigma(...) from builtins.PyCapsule
- lj_switch_dis2sigma(rosetta.core.scoring.etable.Etable) -> float
- lj_use_hbond_radii(...) from builtins.PyCapsule
- lj_use_hbond_radii(rosetta.core.scoring.etable.Etable) -> bool
- lj_use_lj_deriv_slope(...) from builtins.PyCapsule
- lj_use_lj_deriv_slope(rosetta.core.scoring.etable.Etable) -> bool
- lj_use_water_radii(...) from builtins.PyCapsule
- lj_use_water_radii(rosetta.core.scoring.etable.Etable) -> bool
- lj_water_dis(...) from builtins.PyCapsule
- lj_water_dis(rosetta.core.scoring.etable.Etable) -> float
- lj_water_hdis(...) from builtins.PyCapsule
- lj_water_hdis(rosetta.core.scoring.etable.Etable) -> float
- lj_wdepth(...) from builtins.PyCapsule
- lj_wdepth(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lennard-Jones well depth for an atom
- ljatr(...) from builtins.PyCapsule
- ljatr(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
const access to the arrays
- ljrep(...) from builtins.PyCapsule
- ljrep(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
- lk_dgfree(...) from builtins.PyCapsule
- lk_dgfree(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lazardis Karplus DGFree value for an atom
- lk_inv_lambda2(...) from builtins.PyCapsule
- lk_inv_lambda2(self : rosetta.core.scoring.etable.Etable, i : int) -> float
- lk_lambda(...) from builtins.PyCapsule
- lk_lambda(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lazaridis Karplus "lambda" value (correlation distance) for an atom
- lk_min_dis2sigma(...) from builtins.PyCapsule
- lk_min_dis2sigma(rosetta.core.scoring.etable.Etable) -> float
- lk_volume(...) from builtins.PyCapsule
- lk_volume(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lazaridis Karplus volume for an atom
- long_range_damping_length(...) from builtins.PyCapsule
- long_range_damping_length(rosetta.core.scoring.etable.Etable) -> float
- max_dis(...) from builtins.PyCapsule
- max_dis(rosetta.core.scoring.etable.Etable) -> float
- max_dis2(...) from builtins.PyCapsule
- max_dis2(rosetta.core.scoring.etable.Etable) -> float
- max_heavy_heavy_cutoff(...) from builtins.PyCapsule
- max_heavy_heavy_cutoff(rosetta.core.scoring.etable.Etable) -> float
- max_heavy_hydrogen_cutoff(...) from builtins.PyCapsule
- max_heavy_hydrogen_cutoff(rosetta.core.scoring.etable.Etable) -> float
- max_hydrogen_hydrogen_cutoff(...) from builtins.PyCapsule
- max_hydrogen_hydrogen_cutoff(rosetta.core.scoring.etable.Etable) -> float
- max_hydrogen_lj_radius(...) from builtins.PyCapsule
- max_hydrogen_lj_radius(rosetta.core.scoring.etable.Etable) -> float
Returns the maximum lj radius for any hydrogen atom as
defined by the input atom-type-set used to create this Etable.
- max_non_hydrogen_lj_radius(...) from builtins.PyCapsule
- max_non_hydrogen_lj_radius(rosetta.core.scoring.etable.Etable) -> float
Returns the maximum lj radius for any non-hydrogen
atom as defined by the atom-type-set used to create this Etable.
- min_dis(...) from builtins.PyCapsule
- min_dis(rosetta.core.scoring.etable.Etable) -> float
- min_dis2(...) from builtins.PyCapsule
- min_dis2(rosetta.core.scoring.etable.Etable) -> float
- n_atomtypes(...) from builtins.PyCapsule
- n_atomtypes(rosetta.core.scoring.etable.Etable) -> int
- nblist_dis2_cutoff_HH(...) from builtins.PyCapsule
- nblist_dis2_cutoff_HH(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which any hydrogen/hydrogen pair is guaranteed
to have an interaction energy of zero. This function is used by the NeighborList
- nblist_dis2_cutoff_XH(...) from builtins.PyCapsule
- nblist_dis2_cutoff_XH(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which a hydrogen/heavy-atom pair is
guaranteed to have an interaction energy of zero. This function is used
by the NeighborList
- nblist_dis2_cutoff_XX(...) from builtins.PyCapsule
- nblist_dis2_cutoff_XX(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which any pair of heavy-atoms is
guaranteed to have an interaction energy of zero. This function is
used by the NeighborList
- solv1(...) from builtins.PyCapsule
- solv1(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
- solv2(...) from builtins.PyCapsule
- solv2(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
|
class EtableEvaluator(builtins.object) |
|
///////////////// Evaluators /////////////////////////////// |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : rosetta.core.scoring.etable.EtableEvaluator, etable : rosetta.core.scoring.etable.Etable) -> 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.etable.EtableEvaluator, : rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.etable.EtableEvaluator
- atom_pair_energy_v(...) from builtins.PyCapsule
- atom_pair_energy_v(*args, **kwargs)
Overloaded function.
1. atom_pair_energy_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atrE : float, repE : float, solE : float, d2 : float) -> NoneType
2. atom_pair_energy_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, d2 : float) -> NoneType
- atom_pair_lk_energy_and_deriv_v(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v(*args, **kwargs)
Overloaded function.
1. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float) -> NoneType
2. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- atom_pair_lk_energy_and_deriv_v_efficient(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v_efficient(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, solE2 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- atr_weight(...) from builtins.PyCapsule
- atr_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- eval_dE_dR_over_r_v(...) from builtins.PyCapsule
- eval_dE_dR_over_r_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weights : rosetta.core.scoring.EMapVector, f1 : rosetta.numeric.xyzVector_double_t, f2 : rosetta.numeric.xyzVector_double_t) -> float
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.EtableEvaluator) -> float
- pair_energy_H_v(...) from builtins.PyCapsule
- pair_energy_H_v(self : rosetta.core.scoring.etable.EtableEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- rep_weight(...) from builtins.PyCapsule
- rep_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- set_scoretypes(...) from builtins.PyCapsule
- set_scoretypes(self : rosetta.core.scoring.etable.EtableEvaluator, st_atr_in : rosetta.core.scoring.ScoreType, st_rep_in : rosetta.core.scoring.ScoreType, st_sol_in : rosetta.core.scoring.ScoreType) -> NoneType
- set_weights(...) from builtins.PyCapsule
- set_weights(self : rosetta.core.scoring.etable.EtableEvaluator, weights : rosetta.core.scoring.EMapVector) -> NoneType
- sol_weight(...) from builtins.PyCapsule
- sol_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- st_atr(...) from builtins.PyCapsule
- st_atr(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_rep(...) from builtins.PyCapsule
- st_rep(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_sol(...) from builtins.PyCapsule
- st_sol(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- sum_energies(...) from builtins.PyCapsule
- sum_energies(self : rosetta.core.scoring.etable.EtableEvaluator, atr : float, rep : float, solv : float) -> float
|
class EtableParamsOnePair(builtins.object) |
|
%EtableParamsOnePair describes all of the parameters for a particular
pair of atom types necessary to evaluate the Lennard-Jones and LK solvation
energies. |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.etable.EtableParamsOnePair) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
Data descriptors defined here:
- fasol_cubic_poly1_close
- fasol_cubic_poly1_close_flat
- fasol_cubic_poly1_far
- fasol_cubic_poly2_close
- fasol_cubic_poly2_close_flat
- fasol_cubic_poly2_far
- fasol_cubic_poly_close
- fasol_cubic_poly_close_end
- fasol_cubic_poly_close_flat
- fasol_cubic_poly_close_start
- fasol_cubic_poly_far
- fasol_final_weight
- hydrogen_interaction
- lj_minimum
- lj_r12_coeff
- lj_r6_coeff
- lj_switch_intercept
- lj_switch_slope
- lj_val_at_minimum
- ljatr_cubic_poly_parameters
- ljatr_cubic_poly_xhi
- ljatr_cubic_poly_xlo
- ljatr_final_weight
- ljrep_extra_repulsion
- ljrep_from_negcrossing
- ljrep_linear_ramp_d2_cutoff
- lk_coeff1
- lk_coeff2
- lk_min_dis2sigma_value
- maxd2
|
class ExtraQuadraticRepulsion(builtins.object) |
|
the ExtraQuadraticRepulsion class is used to
add in extra repulsion for particular atom pairs, if needed,
(e.g. for OCbb/OCbb) where the functional form is:
fa_rep += (xhi - x)^2 * slope
for values of x between xlo and xhi, and
fa_rep += (x - xlo ) * extrapolated_slope + ylo
where extrapolated slope can be anything, but, to defined
a function with continuous derivatives, should be
extrapolated_slope = (xhi-xlo)^2*slope. This is the
analytical implementation of the "modify_pot" behavior. |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(rosetta.core.scoring.etable.ExtraQuadraticRepulsion) -> NoneType
2. __init__(self : rosetta.core.scoring.etable.ExtraQuadraticRepulsion, : rosetta.core.scoring.etable.ExtraQuadraticRepulsion) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
Data descriptors defined here:
- extrapolated_slope
- slope
- xhi
- xlo
- ylo
|
class MembEtable(Etable) |
|
Table of pre-computed LK membrane solvation energies |
|
- Method resolution order:
- MembEtable
- Etable
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, rosetta.core.scoring.etable.EtableOptions) -> NoneType
doc
2. __init__(self : handle, atom_set_in : rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t, options : rosetta.core.scoring.etable.EtableOptions, alternate_parameter_set : str) -> NoneType
3. __init__(handle, rosetta.core.scoring.etable.MembEtable) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- dsolv1(...) from builtins.PyCapsule
- dsolv1(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
Return the solvation derivative table for the desolvation of atom1 by atom2
- dsolv2(...) from builtins.PyCapsule
- dsolv2(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
Return the solvation derivative table that combines atom1 and atom2's desolvations
- lj_radius(...) from builtins.PyCapsule
- lj_radius(self : rosetta.core.scoring.etable.MembEtable, i : int) -> float
set these up in the ctor
- lk_dgfree(...) from builtins.PyCapsule
- lk_dgfree(self : rosetta.core.scoring.etable.MembEtable, i : int) -> float
- lk_dgrefce(...) from builtins.PyCapsule
- lk_dgrefce(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray1D<double>
- lk_lambda(...) from builtins.PyCapsule
- lk_lambda(self : rosetta.core.scoring.etable.MembEtable, i : int) -> float
- lk_volume(...) from builtins.PyCapsule
- lk_volume(self : rosetta.core.scoring.etable.MembEtable, i : int) -> float
- max_hydrogen_lj_radius(...) from builtins.PyCapsule
- max_hydrogen_lj_radius(rosetta.core.scoring.etable.MembEtable) -> float
Returns the maximum lj radius for any hydrogen atom as
defined by the input atom-type-set used to create this Etable.
- max_non_hydrogen_lj_radius(...) from builtins.PyCapsule
- max_non_hydrogen_lj_radius(rosetta.core.scoring.etable.MembEtable) -> float
Returns the maximum lj radius for any non-hydrogen
atom as defined by the atom-type-set used to create this Etable.
- memb_dsolv1(...) from builtins.PyCapsule
- memb_dsolv1(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
Return the solvation derivative table for the desolvation of atom1 by atom2
- memb_dsolv2(...) from builtins.PyCapsule
- memb_dsolv2(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
return the solvation derivative table that combines atom1 and atom2's desolvations
- memb_lk_dgfree(...) from builtins.PyCapsule
- memb_lk_dgfree(self : rosetta.core.scoring.etable.MembEtable, i : int) -> float
- memb_lk_dgrefce(...) from builtins.PyCapsule
- memb_lk_dgrefce(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray1D<double>
- memb_solv1(...) from builtins.PyCapsule
- memb_solv1(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
- memb_solv2(...) from builtins.PyCapsule
- memb_solv2(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
- solv1(...) from builtins.PyCapsule
- solv1(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
Provide Constnat Access to Arrays
- solv2(...) from builtins.PyCapsule
- solv2(rosetta.core.scoring.etable.MembEtable) -> ObjexxFCL::FArray3D<double>
Methods inherited from Etable:
- Wradius(...) from builtins.PyCapsule
- Wradius(rosetta.core.scoring.etable.Etable) -> float
- add_long_range_damping(...) from builtins.PyCapsule
- add_long_range_damping(rosetta.core.scoring.etable.Etable) -> bool
- analytic_etable_derivatives(...) from builtins.PyCapsule
- analytic_etable_derivatives(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, dljatrE_ddis : float, dljrepE_ddis : float, dfasolE_ddis : float, inv_d : float) -> NoneType
Analytically evaluate the energy derivatives for a pair of atoms
- analytic_etable_evaluation(...) from builtins.PyCapsule
- analytic_etable_evaluation(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, lj_atrE : float, lj_repE : float, fa_solE : float, d2 : float) -> NoneType
Use an analytic functional form of the etable to evaluate an atom-pair energy
without reading from the enormous and uncachable tables.
- analytic_lk_derivatives(...) from builtins.PyCapsule
- analytic_lk_derivatives(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, dfasolE1_ddis : float, dfasolE2_ddis : float, inv_d : float) -> NoneType
Analytically evaluate the LK solvation derivatives for a pair of atoms, separately
computing the derivative for atom2's desolvation of atom1 (dfasolE1_ddis) and atom1's desolvation
of atom2 (dfasolE2_ddis).
- analytic_lk_energy(...) from builtins.PyCapsule
- analytic_lk_energy(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, fa_solE1 : float, fa_solE2 : float) -> NoneType
Use an analytic functional form of the etable to evaluate only the LK atom-pair energy
computing the desolvation of atom1 by atom2 separately from the desolvation of atom2 by atom1.
- analytic_params_for_pair(...) from builtins.PyCapsule
- analytic_params_for_pair(self : rosetta.core.scoring.etable.Etable, atype1 : int, atype2 : int) -> rosetta.core.scoring.etable.EtableParamsOnePair
- atom_set(...) from builtins.PyCapsule
- atom_set(rosetta.core.scoring.etable.Etable) -> rosetta.std.weak_ptr_const_core_chemical_AtomTypeSet_t
- atom_type(...) from builtins.PyCapsule
- atom_type(self : rosetta.core.scoring.etable.Etable, type : int) -> rosetta.core.chemical.AtomType
- cubic_polynomial_deriv(...) from builtins.PyCapsule
- cubic_polynomial_deriv(x : float, cp : rosetta.core.scoring.etable.CubicPolynomial) -> float
- cubic_polynomial_from_spline(...) from builtins.PyCapsule
- cubic_polynomial_from_spline(xlo : float, xhi : float, sp : rosetta.core.scoring.etable.SplineParameters) -> rosetta.core.scoring.etable.CubicPolynomial
- dljatr(...) from builtins.PyCapsule
- dljatr(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
const access to the deriv arrays
- dljrep(...) from builtins.PyCapsule
- dljrep(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
- dsolv(...) from builtins.PyCapsule
- dsolv(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
return the solvation derivative table that combines atom1 and atom2's desolvations
- epsilon(...) from builtins.PyCapsule
- epsilon(rosetta.core.scoring.etable.Etable) -> float
- etable_disbins(...) from builtins.PyCapsule
- etable_disbins(rosetta.core.scoring.etable.Etable) -> float
- eval_cubic_polynomial(...) from builtins.PyCapsule
- eval_cubic_polynomial(x : float, sp : rosetta.core.scoring.etable.CubicPolynomial) -> float
- fasol_cubic_poly_far_xhi(...) from builtins.PyCapsule
- fasol_cubic_poly_far_xhi(rosetta.core.scoring.etable.Etable) -> float
- fasol_cubic_poly_far_xlo(...) from builtins.PyCapsule
- fasol_cubic_poly_far_xlo(rosetta.core.scoring.etable.Etable) -> float
- get_bins_per_A2(...) from builtins.PyCapsule
- get_bins_per_A2(rosetta.core.scoring.etable.Etable) -> int
- get_lj_hbond_OH_donor_dis(...) from builtins.PyCapsule
- get_lj_hbond_OH_donor_dis(rosetta.core.scoring.etable.Etable) -> float
- get_lj_hbond_dis(...) from builtins.PyCapsule
- get_lj_hbond_dis(rosetta.core.scoring.etable.Etable) -> float
- get_lj_hbond_hdis(...) from builtins.PyCapsule
- get_lj_hbond_hdis(rosetta.core.scoring.etable.Etable) -> float
- get_safe_max_dis2(...) from builtins.PyCapsule
- get_safe_max_dis2(rosetta.core.scoring.etable.Etable) -> float
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.Etable) -> float
- interpolated_analytic_etable_evaluation(...) from builtins.PyCapsule
- interpolated_analytic_etable_evaluation(self : rosetta.core.scoring.etable.Etable, at1 : rosetta.core.conformation.Atom, at2 : rosetta.core.conformation.Atom, lj_atrE : float, lj_repE : float, fa_solE : float, d2 : float) -> NoneType
Use the analytic_etable_evaluation function to evaluate the energy
of two atoms, but evaluate the function at the old grid points and then
interpolate between them the way the existing etable does (in square
distance space). Useful for comparing the original etable evaluation with the
analytic evaluation.
- lj_slope_intercept(...) from builtins.PyCapsule
- lj_slope_intercept(rosetta.core.scoring.etable.Etable) -> float
- lj_switch_dis2sigma(...) from builtins.PyCapsule
- lj_switch_dis2sigma(rosetta.core.scoring.etable.Etable) -> float
- lj_use_hbond_radii(...) from builtins.PyCapsule
- lj_use_hbond_radii(rosetta.core.scoring.etable.Etable) -> bool
- lj_use_lj_deriv_slope(...) from builtins.PyCapsule
- lj_use_lj_deriv_slope(rosetta.core.scoring.etable.Etable) -> bool
- lj_use_water_radii(...) from builtins.PyCapsule
- lj_use_water_radii(rosetta.core.scoring.etable.Etable) -> bool
- lj_water_dis(...) from builtins.PyCapsule
- lj_water_dis(rosetta.core.scoring.etable.Etable) -> float
- lj_water_hdis(...) from builtins.PyCapsule
- lj_water_hdis(rosetta.core.scoring.etable.Etable) -> float
- lj_wdepth(...) from builtins.PyCapsule
- lj_wdepth(self : rosetta.core.scoring.etable.Etable, i : int) -> float
Return the Lennard-Jones well depth for an atom
- ljatr(...) from builtins.PyCapsule
- ljatr(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
const access to the arrays
- ljrep(...) from builtins.PyCapsule
- ljrep(rosetta.core.scoring.etable.Etable) -> ObjexxFCL::FArray3D<double>
- lk_inv_lambda2(...) from builtins.PyCapsule
- lk_inv_lambda2(self : rosetta.core.scoring.etable.Etable, i : int) -> float
- lk_min_dis2sigma(...) from builtins.PyCapsule
- lk_min_dis2sigma(rosetta.core.scoring.etable.Etable) -> float
- long_range_damping_length(...) from builtins.PyCapsule
- long_range_damping_length(rosetta.core.scoring.etable.Etable) -> float
- max_dis(...) from builtins.PyCapsule
- max_dis(rosetta.core.scoring.etable.Etable) -> float
- max_dis2(...) from builtins.PyCapsule
- max_dis2(rosetta.core.scoring.etable.Etable) -> float
- max_heavy_heavy_cutoff(...) from builtins.PyCapsule
- max_heavy_heavy_cutoff(rosetta.core.scoring.etable.Etable) -> float
- max_heavy_hydrogen_cutoff(...) from builtins.PyCapsule
- max_heavy_hydrogen_cutoff(rosetta.core.scoring.etable.Etable) -> float
- max_hydrogen_hydrogen_cutoff(...) from builtins.PyCapsule
- max_hydrogen_hydrogen_cutoff(rosetta.core.scoring.etable.Etable) -> float
- min_dis(...) from builtins.PyCapsule
- min_dis(rosetta.core.scoring.etable.Etable) -> float
- min_dis2(...) from builtins.PyCapsule
- min_dis2(rosetta.core.scoring.etable.Etable) -> float
- n_atomtypes(...) from builtins.PyCapsule
- n_atomtypes(rosetta.core.scoring.etable.Etable) -> int
- nblist_dis2_cutoff_HH(...) from builtins.PyCapsule
- nblist_dis2_cutoff_HH(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which any hydrogen/hydrogen pair is guaranteed
to have an interaction energy of zero. This function is used by the NeighborList
- nblist_dis2_cutoff_XH(...) from builtins.PyCapsule
- nblist_dis2_cutoff_XH(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which a hydrogen/heavy-atom pair is
guaranteed to have an interaction energy of zero. This function is used
by the NeighborList
- nblist_dis2_cutoff_XX(...) from builtins.PyCapsule
- nblist_dis2_cutoff_XX(rosetta.core.scoring.etable.Etable) -> float
The distance cutoff beyond which any pair of heavy-atoms is
guaranteed to have an interaction energy of zero. This function is
used by the NeighborList
|
class SplineParameters(builtins.object) |
|
%SplineParameters is a simple struct for holding the cubic spline polynomials used in
the etable to interpolate the lennard-jones attractive and
LK-solvation terms to zero smoothly. These splines have
exactly two knots to represent them, and the same x values
are used for all the knots: thus the only parameters needed
are the y values at the knots, and the second-derivatives
for the polynomials at knots. |
|
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(rosetta.core.scoring.etable.SplineParameters) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
Data descriptors defined here:
- y2hi
- y2lo
- yhi
- ylo
|
class TableLookupEtableEnergy(BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) |
| |
- Method resolution order:
- TableLookupEtableEnergy
- BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t
- rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy
- rosetta.core.scoring.methods.TwoBodyEnergy
- rosetta.core.scoring.methods.EnergyMethod
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(*args, **kwargs)
Overloaded function.
1. __init__(handle, rosetta.core.scoring.etable.Etable, rosetta.core.scoring.methods.EnergyMethodOptions) -> NoneType
doc
2. __init__(self : handle, etable_in : rosetta.core.scoring.etable.Etable, options : rosetta.core.scoring.methods.EnergyMethodOptions, do_classic_intrares : bool) -> NoneType
3. __init__(handle, rosetta.core.scoring.etable.TableLookupEtableEnergy) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- clone(...) from builtins.PyCapsule
- clone(rosetta.core.scoring.etable.TableLookupEtableEnergy) -> rosetta.core.scoring.methods.EnergyMethod
clone
- defines_intrares_energy(...) from builtins.PyCapsule
- defines_intrares_energy(self : rosetta.core.scoring.etable.TableLookupEtableEnergy, : rosetta.core.scoring.EMapVector) -> bool
//////////////////////////////////////////////////////////////////////////
- eval_intrares_energy(...) from builtins.PyCapsule
- eval_intrares_energy(self : rosetta.core.scoring.etable.TableLookupEtableEnergy, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- interres_evaluator(...) from builtins.PyCapsule
- interres_evaluator(*args, **kwargs)
Overloaded function.
1. interres_evaluator(rosetta.core.scoring.etable.TableLookupEtableEnergy) -> rosetta.core.scoring.etable.TableLookupEvaluator
2. interres_evaluator(rosetta.core.scoring.etable.TableLookupEtableEnergy) -> rosetta.core.scoring.etable.TableLookupEvaluator
- intrares_evaluator(...) from builtins.PyCapsule
- intrares_evaluator(*args, **kwargs)
Overloaded function.
1. intrares_evaluator(rosetta.core.scoring.etable.TableLookupEtableEnergy) -> rosetta.core.scoring.etable.TableLookupEvaluator
2. intrares_evaluator(rosetta.core.scoring.etable.TableLookupEtableEnergy) -> rosetta.core.scoring.etable.TableLookupEvaluator
- setup_for_scoring_(...) from builtins.PyCapsule
- setup_for_scoring_(self : rosetta.core.scoring.etable.TableLookupEtableEnergy, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
Methods inherited from BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t:
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy, : rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, dsq : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, bb : float, dsq : float) -> NoneType
3. atom_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, ape : rosetta.core.scoring.etable.AtomPairEnergy) -> NoneType
- atomic_interaction_cutoff(...) from builtins.PyCapsule
- atomic_interaction_cutoff(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> float
- backbone_backbone_energy(...) from builtins.PyCapsule
- backbone_backbone_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- backbone_sidechain_energy(...) from builtins.PyCapsule
- backbone_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_backbone(...) from builtins.PyCapsule
- bump_energy_backbone(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- bump_energy_full(...) from builtins.PyCapsule
- bump_energy_full(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- calculate_interres(...) from builtins.PyCapsule
- calculate_interres(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue) -> bool
- calculate_intrares(...) from builtins.PyCapsule
- calculate_intrares(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue) -> bool
- divides_backbone_and_sidechain_energetics(...) from builtins.PyCapsule
- divides_backbone_and_sidechain_energetics(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
- eval_atom_derivative(...) from builtins.PyCapsule
- eval_atom_derivative(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, id : rosetta.core.id.AtomID, pose : rosetta.core.pose.Pose, : ObjexxFCL::FArray1D<int>, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, F1 : rosetta.numeric.xyzVector_double_t, F2 : rosetta.numeric.xyzVector_double_t) -> NoneType
- eval_intrares_derivatives(...) from builtins.PyCapsule
- eval_intrares_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, atom_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- eval_intrares_energy_ext(...) from builtins.PyCapsule
- eval_intrares_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- eval_residue_pair_derivatives(...) from builtins.PyCapsule
- eval_residue_pair_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, : rosetta.core.scoring.ResSingleMinimizationData, : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, weights : rosetta.core.scoring.EMapVector, r1_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair, r2_at_derivs : rosetta.utility.vector1_core_scoring_DerivVectorPair) -> NoneType
- evaluate_rotamer_background_energies(...) from builtins.PyCapsule
- evaluate_rotamer_background_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_vector : rosetta.utility.vector1_float) -> NoneType
- evaluate_rotamer_pair_energies(...) from builtins.PyCapsule
- evaluate_rotamer_pair_energies(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, set1 : rosetta.core.conformation.RotamerSetBase, set2 : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, energy_table : ObjexxFCL::FArray2D<float>) -> NoneType
- finalize_total_energy(...) from builtins.PyCapsule
- finalize_total_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, totals : rosetta.core.scoring.EMapVector) -> NoneType
- get_count_pair_function(...) from builtins.PyCapsule
- get_count_pair_function(*args, **kwargs)
Overloaded function.
1. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
2. get_count_pair_function(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- get_intrares_countpair(...) from builtins.PyCapsule
- get_intrares_countpair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction) -> rosetta.core.scoring.etable.count_pair.CountPairFunction
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> float
- indicate_required_context_graphs(...) from builtins.PyCapsule
- indicate_required_context_graphs(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.utility.vector1_bool) -> NoneType
- method_type(...) from builtins.PyCapsule
- method_type(rosetta.core.scoring.methods.ContextIndependentTwoBodyEnergy) -> rosetta.core.scoring.methods.EnergyMethodType
- min_pair_data_type(...) from builtins.PyCapsule
- min_pair_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.min_pair_data
- min_single_data_type(...) from builtins.PyCapsule
- min_single_data_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.min_single_data
- minimize_in_whole_structure_context(...) from builtins.PyCapsule
- minimize_in_whole_structure_context(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.core.pose.Pose) -> bool
- nblist_type(...) from builtins.PyCapsule
- nblist_type(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> rosetta.core.scoring.EnergiesCacheableDataType.Enum
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- prepare_for_residue_pair(...) from builtins.PyCapsule
- prepare_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, res1 : int, res2 : int, pose : rosetta.core.pose.Pose) -> NoneType
- prepare_rotamers_for_packing(...) from builtins.PyCapsule
- prepare_rotamers_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, set : rosetta.core.conformation.RotamerSetBase) -> NoneType
- requires_a_setup_for_derivatives_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_derivatives_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- requires_a_setup_for_scoring_for_residue_pair_opportunity(...) from builtins.PyCapsule
- requires_a_setup_for_scoring_for_residue_pair_opportunity(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose) -> bool
- residue_pair_energy(...) from builtins.PyCapsule
- residue_pair_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_pair_energy_ext(...) from builtins.PyCapsule
- residue_pair_energy_ext(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResPairMinimizationData, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- setup_for_derivatives(...) from builtins.PyCapsule
- setup_for_derivatives(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_derivatives_for_residue(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_derivatives_for_residue_pair(...) from builtins.PyCapsule
- setup_for_derivatives_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_minimizing(...) from builtins.PyCapsule
- setup_for_minimizing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, min_map : rosetta.core.kinematics.MinimizerMapBase) -> NoneType
- setup_for_minimizing_for_residue(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_minimizing_for_residue_pair(...) from builtins.PyCapsule
- setup_for_minimizing_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, minmap : rosetta.core.kinematics.MinimizerMapBase, res1_data_cache : rosetta.core.scoring.ResSingleMinimizationData, res2_data_cache : rosetta.core.scoring.ResSingleMinimizationData, min_data : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- setup_for_packing(...) from builtins.PyCapsule
- setup_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, : rosetta.core.pose.Pose, : rosetta.utility.vector1_bool, : rosetta.utility.vector1_bool) -> NoneType
- setup_for_scoring(...) from builtins.PyCapsule
- setup_for_scoring(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, scfxn : rosetta.core.scoring.ScoreFunction) -> NoneType
- setup_for_scoring_for_residue(...) from builtins.PyCapsule
- setup_for_scoring_for_residue(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, min_data : rosetta.core.scoring.ResSingleMinimizationData) -> NoneType
- setup_for_scoring_for_residue_pair(...) from builtins.PyCapsule
- setup_for_scoring_for_residue_pair(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, minsingle_data1 : rosetta.core.scoring.ResSingleMinimizationData, minsingle_data2 : rosetta.core.scoring.ResSingleMinimizationData, pose : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction, data_cache : rosetta.core.scoring.ResPairMinimizationData) -> NoneType
- sidechain_sidechain_energy(...) from builtins.PyCapsule
- sidechain_sidechain_energy(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- update_residue_for_packing(...) from builtins.PyCapsule
- update_residue_for_packing(self : rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t, pose : rosetta.core.pose.Pose, resid : int) -> NoneType
- use_extended_intrares_energy_interface(...) from builtins.PyCapsule
- use_extended_intrares_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
- use_extended_residue_pair_energy_interface(...) from builtins.PyCapsule
- use_extended_residue_pair_energy_interface(rosetta.core.scoring.etable.BaseEtableEnergy_core_scoring_etable_TableLookupEtableEnergy_t) -> bool
Methods inherited from rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy:
- evaluate_rotamer_background_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_background_energy_maps(self : rosetta.core.scoring.methods.ShortRangeTwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, residue : rosetta.core.conformation.Residue, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer/background energies. Need not be overriden
in derived class -- by default, iterates over all rotamers in the set, and calls
derived class's residue_pair_energy method for each one against the background rotamer
Since short range rotamer pairs may not need calculation, the default method
looks at blocks of residue type pairs and only calls the residue_pair_energy method
if the rotamer pairs are within range
Methods inherited from rosetta.core.scoring.methods.TwoBodyEnergy:
- defines_intrares_dof_derivatives(...) from builtins.PyCapsule
- defines_intrares_dof_derivatives(self : rosetta.core.scoring.methods.TwoBodyEnergy, p : rosetta.core.pose.Pose) -> bool
Use the dof_derivative interface for this energy method when
calculating derivatives? It is possible to define both dof_derivatives and
atom-derivatives; they are not mutually exclusive.
- defines_intrares_energy_for_residue(...) from builtins.PyCapsule
- defines_intrares_energy_for_residue(self : rosetta.core.scoring.methods.TwoBodyEnergy, res : rosetta.core.conformation.Residue) -> bool
If a score function defines no intra-residue scores for a particular
residue, then it may opt-out of being asked during minimization to evaluate
the score for this residue.
- defines_score_for_residue_pair(...) from builtins.PyCapsule
- defines_score_for_residue_pair(self : rosetta.core.scoring.methods.TwoBodyEnergy, res1 : rosetta.core.conformation.Residue, res2 : rosetta.core.conformation.Residue, res_moving_wrt_eachother : bool) -> bool
During minimization, energy methods are allowed to decide that they say nothing
about a particular residue pair (e.g. no non-zero energy) and as a result they will not be queried for
a derivative or an energy. The default implementation returns "true" for all residue pairs.
Context-dependent two-body energies have the option of behaving as if they are context-independent
by returning "false" for residue pairs that do no move wrt each other.
- eval_intraresidue_dof_derivative(...) from builtins.PyCapsule
- eval_intraresidue_dof_derivative(self : rosetta.core.scoring.methods.TwoBodyEnergy, rsd : rosetta.core.conformation.Residue, min_data : rosetta.core.scoring.ResSingleMinimizationData, dof_id : rosetta.core.id.DOF_ID, torsion_id : rosetta.core.id.TorsionID, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, weights : rosetta.core.scoring.EMapVector) -> float
Evaluate the DOF derivative for a particular residue. The Pose merely serves as context,
and the input residue is not required to be a member of the Pose.
- evaluate_rotamer_intrares_energies(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energies(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, energies : rosetta.utility.vector1_float) -> NoneType
Batch computation of rotamer intrares energies. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
- evaluate_rotamer_intrares_energy_maps(...) from builtins.PyCapsule
- evaluate_rotamer_intrares_energy_maps(self : rosetta.core.scoring.methods.TwoBodyEnergy, set : rosetta.core.conformation.RotamerSetBase, pose : rosetta.core.pose.Pose, sfxn : rosetta.core.scoring.ScoreFunction, emaps : rosetta.utility.vector1_core_scoring_EMapVector) -> NoneType
Batch computation of rotamer intrares energy map. Need not be overriden in
derived class -- by default, iterates over all rotamers,
and calls derived class's intrares _energy method.
Methods inherited from rosetta.core.scoring.methods.EnergyMethod:
- defines_high_order_terms(...) from builtins.PyCapsule
- defines_high_order_terms(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose) -> bool
Should this EnergyMethod have score and derivative evaluation
evaluated both in the context of the whole Pose and in the context
of residue or residue-pairs? This covers scoring terms like env-smooth
wherein the CBeta's get derivatives for increasing the neighbor counts
for surrounding residues, and terms like constraints, which are definable
on arbitrary number of residues (e.g. more than 2); both of these terms
could be used in RTMin, and both should use the residue and residue-pair
evaluation scheme with the MinimizationGraph for the majority of the
work they do. (Now, high-order constraints (3-body or above) will not
be properly evaluated within RTMin.). The default implementation
returns "false".
- finalize_after_derivatives(...) from builtins.PyCapsule
- finalize_after_derivatives(self : rosetta.core.scoring.methods.EnergyMethod, : rosetta.core.pose.Pose, : rosetta.core.scoring.ScoreFunction) -> NoneType
called at the end of derivatives evaluation
- score_types(...) from builtins.PyCapsule
- score_types(rosetta.core.scoring.methods.EnergyMethod) -> rosetta.utility.vector1_core_scoring_ScoreType
Returns the score types that this energy method computes.
- version(...) from builtins.PyCapsule
- version(rosetta.core.scoring.methods.EnergyMethod) -> int
Return the version of the energy method
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class TableLookupEvaluator(EtableEvaluator) |
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- Method resolution order:
- TableLookupEvaluator
- EtableEvaluator
- builtins.object
Methods defined here:
- __init__(...) from builtins.PyCapsule
- __init__(self : handle, etable_in : rosetta.core.scoring.etable.Etable) -> NoneType
- __new__(*args, **kwargs) from builtins.type
- Create and return a new object. See help(type) for accurate signature.
- atom_pair_energy(...) from builtins.PyCapsule
- atom_pair_energy(*args, **kwargs)
Overloaded function.
1. atom_pair_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, d2 : float) -> NoneType
2. atom_pair_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float, d2 : float) -> NoneType
- atom_pair_energy_v(...) from builtins.PyCapsule
- atom_pair_energy_v(*args, **kwargs)
Overloaded function.
1. atom_pair_energy_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector, d2 : float) -> NoneType
2. atom_pair_energy_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atrE : float, repE : float, solE : float, d2 : float) -> NoneType
- atom_pair_lk_energy_and_deriv_v(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v(*args, **kwargs)
Overloaded function.
1. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float) -> NoneType
2. atom_pair_lk_energy_and_deriv_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- atom_pair_lk_energy_and_deriv_v_efficient(...) from builtins.PyCapsule
- atom_pair_lk_energy_and_deriv_v_efficient(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, solE1 : float, solE2 : float, dsolE1 : float, eval_deriv : bool) -> NoneType
- eval_dE_dR_over_r(...) from builtins.PyCapsule
- eval_dE_dR_over_r(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weights : rosetta.core.scoring.EMapVector, f1 : rosetta.numeric.xyzVector_double_t, f2 : rosetta.numeric.xyzVector_double_t) -> float
- eval_dE_dR_over_r_v(...) from builtins.PyCapsule
- eval_dE_dR_over_r_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weights : rosetta.core.scoring.EMapVector, f1 : rosetta.numeric.xyzVector_double_t, f2 : rosetta.numeric.xyzVector_double_t) -> float
- heavyatom_heavyatom_energy(...) from builtins.PyCapsule
- heavyatom_heavyatom_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, d2 : float, : int) -> float
Inline Methods For Trie-vs-Trie Algorithm
- heavyatom_hydrogenatom_energy(...) from builtins.PyCapsule
- heavyatom_hydrogenatom_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- hydrogenatom_heavyatom_energy(...) from builtins.PyCapsule
- hydrogenatom_heavyatom_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- hydrogenatom_hydrogenatom_energy(...) from builtins.PyCapsule
- hydrogenatom_hydrogenatom_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, at1 : rosetta.core.scoring.etable.etrie.EtableAtom, at2 : rosetta.core.scoring.etable.etrie.EtableAtom, : int) -> float
- pair_energy_H(...) from builtins.PyCapsule
- pair_energy_H(*args, **kwargs)
Overloaded function.
1. pair_energy_H(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
2. pair_energy_H(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, atr : float, rep : float, solv : float) -> NoneType
- pair_energy_H_v(...) from builtins.PyCapsule
- pair_energy_H_v(self : rosetta.core.scoring.etable.TableLookupEvaluator, atom1 : rosetta.core.conformation.Atom, atom2 : rosetta.core.conformation.Atom, weight : float, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy(...) from builtins.PyCapsule
- residue_atom_pair_energy(self : rosetta.core.scoring.etable.TableLookupEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
Atom pair energy inline type resolution functions
- residue_atom_pair_energy_backbone_backbone(...) from builtins.PyCapsule
- residue_atom_pair_energy_backbone_backbone(self : rosetta.core.scoring.etable.TableLookupEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_backbone(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_backbone(self : rosetta.core.scoring.etable.TableLookupEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_sidechain(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_sidechain(self : rosetta.core.scoring.etable.TableLookupEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- residue_atom_pair_energy_sidechain_whole(...) from builtins.PyCapsule
- residue_atom_pair_energy_sidechain_whole(self : rosetta.core.scoring.etable.TableLookupEvaluator, rsd1 : rosetta.core.conformation.Residue, rsd2 : rosetta.core.conformation.Residue, cp : rosetta.core.scoring.etable.count_pair.CountPairFunction, emap : rosetta.core.scoring.EMapVector) -> NoneType
- trie_vs_path(...) from builtins.PyCapsule
- trie_vs_path(self : rosetta.core.scoring.etable.TableLookupEvaluator, trie1 : rosetta.core.scoring.trie.RotamerTrieBase, trie2 : rosetta.core.scoring.trie.RotamerTrieBase, cp : rosetta.core.scoring.trie.TrieCountPairBase, pair_energy_vector : rosetta.utility.vector1_float, temp_vector : rosetta.utility.vector1_float) -> NoneType
- trie_vs_trie(...) from builtins.PyCapsule
- trie_vs_trie(self : rosetta.core.scoring.etable.TableLookupEvaluator, trie1 : rosetta.core.scoring.trie.RotamerTrieBase, trie2 : rosetta.core.scoring.trie.RotamerTrieBase, cp : rosetta.core.scoring.trie.TrieCountPairBase, pair_energy_table : ObjexxFCL::FArray2D<float>, temp_table : ObjexxFCL::FArray2D<float>) -> NoneType
Trie vs trie / trie vs path type resolution functions
Methods inherited from EtableEvaluator:
- assign(...) from builtins.PyCapsule
- assign(self : rosetta.core.scoring.etable.EtableEvaluator, : rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.etable.EtableEvaluator
- atr_weight(...) from builtins.PyCapsule
- atr_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- hydrogen_interaction_cutoff2(...) from builtins.PyCapsule
- hydrogen_interaction_cutoff2(rosetta.core.scoring.etable.EtableEvaluator) -> float
- rep_weight(...) from builtins.PyCapsule
- rep_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- set_scoretypes(...) from builtins.PyCapsule
- set_scoretypes(self : rosetta.core.scoring.etable.EtableEvaluator, st_atr_in : rosetta.core.scoring.ScoreType, st_rep_in : rosetta.core.scoring.ScoreType, st_sol_in : rosetta.core.scoring.ScoreType) -> NoneType
- set_weights(...) from builtins.PyCapsule
- set_weights(self : rosetta.core.scoring.etable.EtableEvaluator, weights : rosetta.core.scoring.EMapVector) -> NoneType
- sol_weight(...) from builtins.PyCapsule
- sol_weight(rosetta.core.scoring.etable.EtableEvaluator) -> float
- st_atr(...) from builtins.PyCapsule
- st_atr(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_rep(...) from builtins.PyCapsule
- st_rep(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- st_sol(...) from builtins.PyCapsule
- st_sol(rosetta.core.scoring.etable.EtableEvaluator) -> rosetta.core.scoring.ScoreType
- sum_energies(...) from builtins.PyCapsule
- sum_energies(self : rosetta.core.scoring.etable.EtableEvaluator, atr : float, rep : float, solv : float) -> float
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