mm

Bindings for core::scoring::mm namespace

class pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, : pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary) pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary

C++: core::scoring::mm::MMBondAngleLibrary::operator=(const class core::scoring::mm::MMBondAngleLibrary &) –> class core::scoring::mm::MMBondAngleLibrary &

lookup(*args, **kwargs)

Overloaded function.

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, atom1: int, atom2: int, atom3: int) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key3Tuple<int, int, int> const, utility::keys::Key2Tuple<double, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key3Tuple<int, int, int> const, utility::keys::Key2Tuple<double, double> > >]

lookup by atom type ints

C++: core::scoring::mm::MMBondAngleLibrary::lookup(int, int, int) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key3Tuple<int, int, int>, class utility::keys::Key2Tuple<double, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key3Tuple<int, int, int>, class utility::keys::Key2Tuple<double, double> > > >

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, atom1: str, atom2: str, atom3: str) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key3Tuple<int, int, int> const, utility::keys::Key2Tuple<double, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key3Tuple<int, int, int> const, utility::keys::Key2Tuple<double, double> > >]

lookup by atom type strings

C++: core::scoring::mm::MMBondAngleLibrary::lookup(std::string, std::string, std::string) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key3Tuple<int, int, int>, class utility::keys::Key2Tuple<double, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key3Tuple<int, int, int>, class utility::keys::Key2Tuple<double, double> > > >

pretty_print(*args, **kwargs)

Overloaded function.

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary) -> None

pretty print / debug

C++: core::scoring::mm::MMBondAngleLibrary::pretty_print() const –> void

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, atom1: int, atom2: int, atom3: int) -> None

C++: core::scoring::mm::MMBondAngleLibrary::pretty_print(int, int, int) const –> void

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, atom1: str, atom2: str, atom3: str) -> None

C++: core::scoring::mm::MMBondAngleLibrary::pretty_print(std::string, std::string, std::string) const –> void

class pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam

Bases: pybind11_builtins.pybind11_object

Ktheta(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, bondang: int) float

get Ktheta for a particular intraresidue angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::Ktheta(const unsigned long) const –> double

bondangle(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, bondang: int) pyrosetta.rosetta.utility.keys.Key3Tuple_unsigned_long_unsigned_long_unsigned_long_t
Return the indices for the set of atoms that define a particular

intraresidue angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::bondangle(const unsigned long) const –> const class utility::keys::Key3Tuple<unsigned long, unsigned long, unsigned long> &

bondangle_index(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, atom_set: pyrosetta.rosetta.utility.keys.Key3Tuple_unsigned_long_unsigned_long_unsigned_long_t) int

Returns the index of the intraresidue bond angle, 0 if not found

C++: core::scoring::mm::MMBondAngleResidueTypeParam::bondangle_index(const class utility::keys::Key3Tuple<unsigned long, unsigned long, unsigned long> &) const –> unsigned long

bondangles_for_atom(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, atomno: int) pyrosetta.rosetta.utility.vector1_unsigned_long
Returns the list of all of the indices of all the intraresidue

bond angles a particular atom is involved in. Useful for calculating the derivatives for an atom.

C++: core::scoring::mm::MMBondAngleResidueTypeParam::bondangles_for_atom(unsigned long) const –> const class utility::vector1<unsigned long, class std::allocator<unsigned long> > &

connection_index(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, connection: int, atom_set: pyrosetta.rosetta.utility.keys.Key2Tuple_unsigned_long_unsigned_long_t) int

Returns the index of the interresidue bond angle, 0 if not found

C++: core::scoring::mm::MMBondAngleResidueTypeParam::connection_index(const unsigned long, const class utility::keys::Key2Tuple<unsigned long, unsigned long> &) const –> unsigned long

connection_pair(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, connection: int, bondang: int) pyrosetta.rosetta.utility.keys.Key2Tuple_unsigned_long_unsigned_long_t

Return the indices for the set of two atoms that form part of a interresidue bond angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::connection_pair(const unsigned long, const unsigned long) const –> const class utility::keys::Key2Tuple<unsigned long, unsigned long> &

connection_theta0(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, connection: int, bondang: int) float

Return ResidueType derived theta0 for a interresidue bond angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::connection_theta0(const unsigned long, const unsigned long) const –> double

connection_use_theta0(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, connection: int, bondang: int) bool

Return whether to use ResidueType derived theta0 for a interresidue bond angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::connection_use_theta0(const unsigned long, const unsigned long) const –> bool

init(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, residue_type: pyrosetta.rosetta.core.chemical.ResidueType, mm_bondangle_library: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary, use_residue_type_theta0: bool, central_atoms_to_score: pyrosetta.rosetta.utility.vector1_std_string) None

initialize the parameters

C++: core::scoring::mm::MMBondAngleResidueTypeParam::init(const class core::chemical::ResidueType &, const class core::scoring::mm::MMBondAngleLibrary &, bool, const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void

n_connection_pairs(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, connection: int) int

number of ResidueConnections, counting polymeric residue connections

C++: core::scoring::mm::MMBondAngleResidueTypeParam::n_connection_pairs(const unsigned long) const –> unsigned long

n_possible_residue_connections(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam) int

number of ResidueConnections, counting polymeric residue connections

C++: core::scoring::mm::MMBondAngleResidueTypeParam::n_possible_residue_connections() const –> unsigned long

num_bondangles(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam) int

get number of intraresidue bond angles

C++: core::scoring::mm::MMBondAngleResidueTypeParam::num_bondangles() const –> unsigned long

theta0(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam, bondang: int) float

get Ktheta for a particular intraresidue angle

C++: core::scoring::mm::MMBondAngleResidueTypeParam::theta0(const unsigned long) const –> double

class pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, : pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet) pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::operator=(const class core::scoring::mm::MMBondAngleResidueTypeParamSet &) –> class core::scoring::mm::MMBondAngleResidueTypeParamSet &

central_atoms_to_score(*args, **kwargs)

Overloaded function.

  1. central_atoms_to_score(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet) -> pyrosetta.rosetta.utility.vector1_std_string

get central atoms to score in newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score() const –> const class utility::vector1<std::string, class std::allocator<std::string > > &

  1. central_atoms_to_score(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, value: pyrosetta.rosetta.utility.vector1_std_string) -> None

set central atoms to score in newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::central_atoms_to_score(const class utility::vector1<std::string, class std::allocator<std::string > > &) –> void

get(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, residue_type: pyrosetta.rosetta.core.chemical.ResidueType) pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParam

lookup a param object for a given ResidueType

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::get(const class core::chemical::ResidueType &) –> const class core::scoring::mm::MMBondAngleResidueTypeParam &

lookup(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, conformation: pyrosetta.rosetta.core.conformation.Conformation, atomid1: pyrosetta.rosetta.core.id.AtomID, atomid2: pyrosetta.rosetta.core.id.AtomID, atomid3: pyrosetta.rosetta.core.id.AtomID, Ktheta: float, theta0: float) None

lookup Ktheta and theta0 for any bond angle in a conformation

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::lookup(const class core::conformation::Conformation &, const class core::id::AtomID &, const class core::id::AtomID &, const class core::id::AtomID &, double &, double &) –> void

mm_bondangle_library(*args, **kwargs)

Overloaded function.

  1. mm_bondangle_library(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet) -> pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary

get bond angle library for newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::mm_bondangle_library() const –> const class core::scoring::mm::MMBondAngleLibrary *

  1. mm_bondangle_library(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, value: pyrosetta.rosetta.core.scoring.mm.MMBondAngleLibrary) -> None

set bond angle library for newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::mm_bondangle_library(const class core::scoring::mm::MMBondAngleLibrary *) –> void

use_residue_type_theta0(*args, **kwargs)

Overloaded function.

  1. use_residue_type_theta0(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet) -> bool

get use of ResidueType theta0 in newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::use_residue_type_theta0() const –> bool

  1. use_residue_type_theta0(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet, value: bool) -> None

set use of ResidueType theta0 in newly created ResidueTypeParam objects

C++: core::scoring::mm::MMBondAngleResidueTypeParamSet::use_residue_type_theta0(bool) –> void

class pyrosetta.rosetta.core.scoring.mm.MMBondAngleScore

Bases: pybind11_builtins.pybind11_object

Calculates scores of mm bond angle paramater sets given an angle

dscore(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleScore, Ktheta: float, theta0: float, angle: float) float

Returns a derivative given an mm_bondangle_atom_trie and an angle in radians

C++: core::scoring::mm::MMBondAngleScore::dscore(double, double, double) const –> double

score(self: pyrosetta.rosetta.core.scoring.mm.MMBondAngleScore, Ktheta: float, theta0: float, angle: float) float

Returns energy given an mm_bondangle_atom_tri and an angle in radians

C++: core::scoring::mm::MMBondAngleScore::score(double, double, double) const –> double

class pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary

Bases: pybind11_builtins.pybind11_object

assign(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary, : pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary) pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary

C++: core::scoring::mm::MMBondLengthLibrary::operator=(const class core::scoring::mm::MMBondLengthLibrary &) –> class core::scoring::mm::MMBondLengthLibrary &

lookup(*args, **kwargs)

Overloaded function.

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary, atom1: int, atom2: int) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key2Tuple<int, int> const, utility::keys::Key2Tuple<double, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key2Tuple<int, int> const, utility::keys::Key2Tuple<double, double> > >]

lookup by atom type ints

C++: core::scoring::mm::MMBondLengthLibrary::lookup(int, int) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key2Tuple<int, int>, class utility::keys::Key2Tuple<double, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key2Tuple<int, int>, class utility::keys::Key2Tuple<double, double> > > >

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary, atom1: str, atom2: str) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key2Tuple<int, int> const, utility::keys::Key2Tuple<double, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key2Tuple<int, int> const, utility::keys::Key2Tuple<double, double> > >]

lookup by atom type strings

C++: core::scoring::mm::MMBondLengthLibrary::lookup(std::string, std::string) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key2Tuple<int, int>, class utility::keys::Key2Tuple<double, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key2Tuple<int, int>, class utility::keys::Key2Tuple<double, double> > > >

pretty_print(*args, **kwargs)

Overloaded function.

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary) -> None

pretty print / debug

C++: core::scoring::mm::MMBondLengthLibrary::pretty_print() const –> void

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary, atom1: int, atom2: int) -> None

C++: core::scoring::mm::MMBondLengthLibrary::pretty_print(int, int) const –> void

  1. pretty_print(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthLibrary, atom1: str, atom2: str) -> None

C++: core::scoring::mm::MMBondLengthLibrary::pretty_print(std::string, std::string) const –> void

class pyrosetta.rosetta.core.scoring.mm.MMBondLengthScore

Bases: pybind11_builtins.pybind11_object

dscore(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthScore, Kb: float, b0: float, d: float) float

C++: core::scoring::mm::MMBondLengthScore::dscore(double, double, double) const –> double

score(self: pyrosetta.rosetta.core.scoring.mm.MMBondLengthScore, Kb: float, b0: float, d: float) float

C++: core::scoring::mm::MMBondLengthScore::score(double, double, double) const –> double

class pyrosetta.rosetta.core.scoring.mm.MMLJEnergyTable

Bases: pybind11_builtins.pybind11_object

blah

deriv_score(self: pyrosetta.rosetta.core.scoring.mm.MMLJEnergyTable, atom1: int, atom2: int, path_distance: int, squared_distance: float, rep: float, atr: float) None

blah

C++: core::scoring::mm::MMLJEnergyTable::deriv_score(unsigned long, unsigned long, unsigned long, double, double &, double &) const –> void

max_dist(self: pyrosetta.rosetta.core.scoring.mm.MMLJEnergyTable) float

blah

C++: core::scoring::mm::MMLJEnergyTable::max_dist() const –> double

mm_lj_score(self: pyrosetta.rosetta.core.scoring.mm.MMLJEnergyTable) pyrosetta.rosetta.core.scoring.mm.MMLJScore

blah

C++: core::scoring::mm::MMLJEnergyTable::mm_lj_score() const –> const class core::scoring::mm::MMLJScore &

score(self: pyrosetta.rosetta.core.scoring.mm.MMLJEnergyTable, atom1: int, atom2: int, path_distance: int, squared_distance: float, rep: float, atr: float) None

blah

C++: core::scoring::mm::MMLJEnergyTable::score(unsigned long, unsigned long, unsigned long, double, double &, double &) const –> void

class pyrosetta.rosetta.core.scoring.mm.MMLJLibrary

Bases: pybind11_builtins.pybind11_object

A class to maintain a set of MM LJ paramaters.

blah

assign(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary, : pyrosetta.rosetta.core.scoring.mm.MMLJLibrary) pyrosetta.rosetta.core.scoring.mm.MMLJLibrary

C++: core::scoring::mm::MMLJLibrary::operator=(const class core::scoring::mm::MMLJLibrary &) –> class core::scoring::mm::MMLJLibrary &

lookup(*args, **kwargs)

Overloaded function.

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary, atom: int) -> pyrosetta.rosetta.utility.keys.Key2Tuple_double_double_t

blah

C++: core::scoring::mm::MMLJLibrary::lookup(unsigned long) const –> class utility::keys::Key2Tuple<double, double>

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary, atom: str) -> pyrosetta.rosetta.utility.keys.Key2Tuple_double_double_t

blah

C++: core::scoring::mm::MMLJLibrary::lookup(std::string) const –> class utility::keys::Key2Tuple<double, double>

lookup_three_bond(*args, **kwargs)

Overloaded function.

  1. lookup_three_bond(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary, atom: int) -> pyrosetta.rosetta.utility.keys.Key2Tuple_double_double_t

blah

C++: core::scoring::mm::MMLJLibrary::lookup_three_bond(unsigned long) const –> class utility::keys::Key2Tuple<double, double>

  1. lookup_three_bond(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary, atom: str) -> pyrosetta.rosetta.utility.keys.Key2Tuple_double_double_t

blah

C++: core::scoring::mm::MMLJLibrary::lookup_three_bond(std::string) const –> class utility::keys::Key2Tuple<double, double>

mm_atom_set(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary) pyrosetta.rosetta.std.weak_ptr_const_core_chemical_MMAtomTypeSet_t

blah

C++: core::scoring::mm::MMLJLibrary::mm_atom_set() const –> class std::weak_ptr<const class core::chemical::MMAtomTypeSet>

nblist_dis2_cutoff_HH(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary) float

blah

C++: core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_HH() const –> double

nblist_dis2_cutoff_XH(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary) float

blah

C++: core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XH() const –> double

nblist_dis2_cutoff_XX(self: pyrosetta.rosetta.core.scoring.mm.MMLJLibrary) float

blah

C++: core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XX() const –> double

class pyrosetta.rosetta.core.scoring.mm.MMLJScore

Bases: pybind11_builtins.pybind11_object

Calculates scores of mm lj paramater sets given two mm atom types, the path distance of the 2 atoms and actual distance between the two atoms

blah

deriv_score(self: pyrosetta.rosetta.core.scoring.mm.MMLJScore, atom1: int, atom2: int, path_distance: int, distance: float) float

blah

C++: core::scoring::mm::MMLJScore::deriv_score(unsigned long, unsigned long, unsigned long, double) const –> double

min_dist(self: pyrosetta.rosetta.core.scoring.mm.MMLJScore, atom1: int, atom2: int, path_distance: int) float

blah

C++: core::scoring::mm::MMLJScore::min_dist(unsigned long, unsigned long, unsigned long) const –> double

mm_lj_library(self: pyrosetta.rosetta.core.scoring.mm.MMLJScore) core::scoring::mm::MMLJLibrary

blah

C++: core::scoring::mm::MMLJScore::mm_lj_library() const –> const class core::scoring::mm::MMLJLibrary &

score(self: pyrosetta.rosetta.core.scoring.mm.MMLJScore, atom1: int, atom2: int, path_distance: int, distance: float) float

blah

C++: core::scoring::mm::MMLJScore::score(unsigned long, unsigned long, unsigned long, double) const –> double

class pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary

Bases: pybind11_builtins.pybind11_object

A class to maintain a set of MM torsion paramaters.

The MMTorsionLibrary class contains functions and data structures to initialize, store, and provide lookups for molecular mechanics torsional paramaters. The sets of 4 atom types that make up a dihedral angle are stored in an mm_torsion_atom_quad . The sets 3 parameters that act as values for the actual MM torsion potential are stored in an mm_torsion_param_set . The class maintains 2 libraries; one for set of torsion parameter for which all 4 atom types in the dihedral at defined ( fully_assigned_mm_torsion_library_ ), and a library that is only dependant on the two central atom types ( wildcard_mm_torsion_library_ ). Wildcar atom types are designated by ‘X’. Lookups are done with MMAtomType indicies or strings that are converted to MMAtomType indicies. Lookup functions return pairs of iterators to the map. The same set of 4 atom types can corespond to multiple paramter sets with different multiplicities to more accuratly define the potential and is the reason multimaps are used instead of just maps.

assign(self: pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary, : pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary) pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary

C++: core::scoring::mm::MMTorsionLibrary::operator=(const class core::scoring::mm::MMTorsionLibrary &) –> class core::scoring::mm::MMTorsionLibrary &

lookup(*args, **kwargs)

Overloaded function.

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary, atom1: int, atom2: int, atom3: int, atom4: int) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key4Tuple<int, int, int, int> const, utility::keys::Key3Tuple<double, int, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key4Tuple<int, int, int, int> const, utility::keys::Key3Tuple<double, int, double> > >]

lookup by atom type ints

C++: core::scoring::mm::MMTorsionLibrary::lookup(int, int, int, int) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key4Tuple<int, int, int, int>, class utility::keys::Key3Tuple<double, int, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key4Tuple<int, int, int, int>, class utility::keys::Key3Tuple<double, int, double> > > >

  1. lookup(self: pyrosetta.rosetta.core.scoring.mm.MMTorsionLibrary, atom1: str, atom2: str, atom3: str, atom4: str) -> Tuple[std::_Rb_tree_const_iterator<std::pair<utility::keys::Key4Tuple<int, int, int, int> const, utility::keys::Key3Tuple<double, int, double> > >, std::_Rb_tree_const_iterator<std::pair<utility::keys::Key4Tuple<int, int, int, int> const, utility::keys::Key3Tuple<double, int, double> > >]

lookup by atom type strings

C++: core::scoring::mm::MMTorsionLibrary::lookup(std::string, std::string, std::string, std::string) const –> struct std::pair<struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key4Tuple<int, int, int, int>, class utility::keys::Key3Tuple<double, int, double> > >, struct std::_Rb_tree_const_iterator<struct std::pair<const class utility::keys::Key4Tuple<int, int, int, int>, class utility::keys::Key3Tuple<double, int, double> > > >

class pyrosetta.rosetta.core.scoring.mm.MMTorsionScore

Bases: pybind11_builtins.pybind11_object

Calculates scores of mm torsion paramater sets given an angle

pyrosetta.rosetta.core.scoring.mm.mm_bond_angle_residue_type_param_set(scorefxn: pyrosetta.rosetta.core.scoring.ScoreFunction) pyrosetta.rosetta.core.scoring.mm.MMBondAngleResidueTypeParamSet

extract a MMBondAngleResidueTypeParamSet from a ScoreFunction, returning NULL if none exists

C++: core::scoring::mm::mm_bond_angle_residue_type_param_set(const class core::scoring::ScoreFunction &) –> class std::shared_ptr<const class core::scoring::mm::MMBondAngleResidueTypeParamSet>