mm¶

mmtrie

Bindings for core::scoring::mm namespace

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

Bases: 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.

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> > > >

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.

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

pretty print / debug

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

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

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_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_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.

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 > > &

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.

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 *

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.

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

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_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_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.

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> > > >

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.

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

pretty print / debug

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

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

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_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_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_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.

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>

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.

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>

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_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_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.

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> > > >

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_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>