cenrot

Bindings for core::pack::dunbrack::cenrot namespace

class pyrosetta.rosetta.core.pack.dunbrack.cenrot.CenrotLibrary

Bases: pyrosetta.rosetta.utility.SingletonBase_core_pack_dunbrack_cenrot_CenrotLibrary_t

Stores and handles loading of centroid rotamers for the canonical amino acids.

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

get_cenrot_library_by_aa(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CenrotLibrary, aa: pyrosetta.rosetta.core.chemical.AA) → core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary

C++: core::pack::dunbrack::cenrot::CenrotLibrary::get_cenrot_library_by_aa(const enum core::chemical::AA &) const –> class std::shared_ptr<const class core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary>

get_instance() → core::pack::dunbrack::cenrot::CenrotLibrary

C++: utility::SingletonBase<core::pack::dunbrack::cenrot::CenrotLibrary>::get_instance() –> class core::pack::dunbrack::cenrot::CenrotLibrary *

class pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData

Bases: pybind11_builtins.pybind11_object

Simple class storing all the data for one centroid-rotamer well

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(*args, **kwargs)

Overloaded function.

1. __init__(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) -> None
2. __init__(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, p: float, d: float, a: float, w: float, vd: float, va: float, vw: float) -> None
3. __init__(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, arg0: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) -> None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

angle(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::angle() const –> double

assign_best_rotamer(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t) → None

generate the best rot (mean of the well)

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::assign_best_rotamer(class utility::fixedsizearray1<double, 3> &) const –> void

assign_random_rotamer(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t, RG: pyrosetta.rosetta.numeric.random.RandomGenerator) → None

generate a random rot inside the well

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::assign_random_rotamer(class utility::fixedsizearray1<double, 3> &, class numeric::random::RandomGenerator &) const –> void

cal_delta_internal_coordinates(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, rsd: pyrosetta.rosetta.core.conformation.Residue, delta_d: float, delta_a: float, delta_w: float) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::cal_delta_internal_coordinates(const class core::conformation::Residue &, double &, double &, double &) const –> double

cal_delta_internal_coordinates_squared(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, rsd: pyrosetta.rosetta.core.conformation.Residue, d_sq: float, a_sq: float, w_sq: float) → float

return the value of angle (in rad)

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::cal_delta_internal_coordinates_squared(const class core::conformation::Residue &, double &, double &, double &) const –> double

cal_distance(*args, **kwargs)

Overloaded function.

1. cal_distance(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t) -> float
2. cal_distance(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t, use_xyz: bool) -> float

DOF3 sample: (dis, ange, dih)

calculate the distance between this rot and given CEN

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::cal_distance(const class utility::fixedsizearray1<double, 3> &, bool) const –> double

cal_distance_squared(*args, **kwargs)

Overloaded function.

1. cal_distance_squared(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t) -> float
2. cal_distance_squared(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, sample: pyrosetta.rosetta.utility.fixedsizearray1_double_3_t, use_xyz: bool) -> float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::cal_distance_squared(const class utility::fixedsizearray1<double, 3> &, bool) const –> double

3. cal_distance_squared(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, rsd: pyrosetta.rosetta.core.conformation.Residue) -> float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::cal_distance_squared(const class core::conformation::Residue &) const –> double

dihedral(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::dihedral() const –> double

distance(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::distance() const –> double

energy(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::energy() const –> double

norm_factor(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::norm_factor() const –> double

private_data_to_public_array(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::private_data_to_public_array() –> void

prob(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::prob() const –> double

public_array_to_private_data(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::public_array_to_private_data() –> void

sd_ang(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::sd_ang() const –> double

sd_dih(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::sd_dih() const –> double

sd_dis(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData) → float

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::sd_dis() const –> double

set_angle(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, a: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_angle(double) –> void

set_dihedral(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, w: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_dihedral(double) –> void

set_distance(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, d: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_distance(double) –> void

set_prob(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, p: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_prob(double) –> void

set_sd_ang(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, s: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_sd_ang(double) –> void

set_sd_dih(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, s: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_sd_dih(double) –> void

set_sd_dis(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData, s: float) → None

C++: core::pack::dunbrack::cenrot::CentroidRotamerSampleData::set_sd_dis(double) –> void

class pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary

Bases: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary

__delattr__

Implement delattr(self, name).

__dir__() → list

default dir() implementation

__eq__(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, : pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary) → bool

Equality test for equivalence.

Two SingleResidueRotamerLibraries test equal if and only if they represent the exact same behavior

C++: core::pack::rotamers::SingleResidueRotamerLibrary::operator==(const class core::pack::rotamers::SingleResidueRotamerLibrary &) const –> bool

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__gt__

Return self>value.

__hash__

Return hash(self).

__init__(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, aa: pyrosetta.rosetta.core.chemical.AA) → None

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__le__

Return self<=value.

__lt__

Return self<value.

__ne__

Return self!=value.

__new__()

Create and return a new object. See help(type) for accurate signature.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

Return repr(self).

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__str__

Return str(self).

__subclasshook__()

Abstract classes can override this to customize issubclass().

This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).

aa(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary) → pyrosetta.rosetta.core.chemical.AA

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::aa() const –> enum core::chemical::AA

assign_random_rotamer_with_bias(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, pose: pyrosetta.rosetta.core.pose.Pose, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace, RG: pyrosetta.rosetta.numeric.random.RandomGenerator, new_chi_angles: pyrosetta.rosetta.utility.vector1_double, perturb_from_rotamer_center: bool) → None

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::assign_random_rotamer_with_bias(const class core::conformation::Residue &, const class core::pose::Pose &, class core::pack::dunbrack::RotamerLibraryScratchSpace &, class numeric::random::RandomGenerator &, class utility::vector1<double, class std::allocator<double> > &, bool) const –> void

best_rotamer_energy(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, curr_rotamer_only: bool, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace) → float

Returns the energy of the lowest-energy rotamer accessible to the given residue

(based on e.g. its current phi and psi values). If curr_rotamer_only is true, then consider only the idealized version of the residue’s current rotamer (local optimum); otherwise, consider all rotamers (global optimum).

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::best_rotamer_energy(const class core::conformation::Residue &, bool, class core::pack::dunbrack::RotamerLibraryScratchSpace &) const –> double

bump_check(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, rotamer: pyrosetta.rosetta.core.conformation.Residue, resid: int, sf: pyrosetta.rosetta.core.scoring.ScoreFunction, pose: pyrosetta.rosetta.core.pose.Pose, task: core::pack::task::PackerTask, packer_neighbor_graph: utility::graph::Graph) → float

Computes the “bump energy” of a rotamer: the bump energy is the

sum of rotamer’s interactions with 1) the backbone-and-side chains of neighboring residues that are held fixed during this repacking optimization and 2) the backbones of neighboring residues that are changable during this repacking optimization.

C++: core::pack::rotamers::SingleResidueRotamerLibrary::bump_check(class std::shared_ptr<const class core::conformation::Residue>, unsigned long, const class core::scoring::ScoreFunction &, const class core::pose::Pose &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>) const –> float

bump_filter(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, rotamers: pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t, resid: int, sf: pyrosetta.rosetta.core.scoring.ScoreFunction, pose: pyrosetta.rosetta.core.pose.Pose, task: core::pack::task::PackerTask, packer_neighbor_graph: utility::graph::Graph) → None

Filter a RotamerVector by “bump energy” of a rotamer:

All rotamers with bump energies over a certain threshold will be discarded Exception: if all rotamers are over the threshold, one rotamer (with the lowest bump energy) will be reserved. The vector “rotamers” will be modified “in-place”

C++: core::pack::rotamers::SingleResidueRotamerLibrary::bump_filter(class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > > &, unsigned long, const class core::scoring::ScoreFunction &, const class core::pose::Pose &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>) const –> void

compute_proton_chi_samplings(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, rlt: core::pack::task::ResidueLevelTask, buried: bool) → pyrosetta.rosetta.utility.vector1_utility_vector1_double_std_allocator_double_t

Return a vector (indexed by proton_chi number) of vectors of dihedral values

to use in proton chi sampling

C++: core::pack::rotamers::SingleResidueRotamerLibrary::compute_proton_chi_samplings(const class core::chemical::ResidueType &, const class core::pack::task::ResidueLevelTask &, bool) const –> class utility::vector1<class utility::vector1<double, class std::allocator<double> >, class std::allocator<class utility::vector1<double, class std::allocator<double> > > >

current_rotamer(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, rotamers: pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t, resid: int, task: core::pack::task::PackerTask, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, existing_residue: pyrosetta.rosetta.core.conformation.Residue) → int

Adds the current rotamer to rotamer vector, if the Rotlib supports it

This is in this class mainly because of historical behavior of certain rotamer libraries not supporting current rotamers

C++: core::pack::rotamers::SingleResidueRotamerLibrary::current_rotamer(class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > > &, unsigned long, const class core::pack::task::PackerTask &, class std::shared_ptr<const class core::chemical::ResidueType>, const class core::conformation::Residue &) const –> unsigned long

emergency_rotamer(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, rotamers: pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t, resid: int, pose: pyrosetta.rosetta.core.pose.Pose, task: core::pack::task::PackerTask, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, existing_residue: pyrosetta.rosetta.core.conformation.Residue) → None

Generate an “emergency rotamer” if we don’t have any

This is in this class mainly because of historical behavior of certain rotamer libraries not supporting current rotamers

C++: core::pack::rotamers::SingleResidueRotamerLibrary::emergency_rotamer(class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > > &, unsigned long, const class core::pose::Pose &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class core::chemical::ResidueType>, const class core::conformation::Residue &) const –> void

eval_rotameric_energy_bb_dof_deriv(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace) → float

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_bb_dof_deriv(const class core::conformation::Residue &, class core::pack::dunbrack::RotamerLibraryScratchSpace &) const –> double

eval_rotameric_energy_deriv(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace, eval_deriv: bool) → float

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_deriv(const class core::conformation::Residue &, class core::pack::dunbrack::RotamerLibraryScratchSpace &, bool) const –> double

expand_proton_chis(*args, **kwargs)

Overloaded function.

1. expand_proton_chis(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, sampling: pyrosetta.rosetta.utility.vector1_utility_vector1_double_std_allocator_double_t, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType) -> pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_pack_dunbrack_ChiSet_t
2. expand_proton_chis(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, sampling: pyrosetta.rosetta.utility.vector1_utility_vector1_double_std_allocator_double_t, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, max_rotamers: int) -> pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_pack_dunbrack_ChiSet_t

Given a vector of vectors of dihedrals to sample on proton chis,

Will create the ChiSet vector combinitorially on those chi values (Note: The ChiSets are only valid/defined over the proton chis.)

C++: core::pack::rotamers::SingleResidueRotamerLibrary::expand_proton_chis(const class utility::vector1<class utility::vector1<double, class std::allocator<double> >, class std::allocator<class utility::vector1<double, class std::allocator<double> > > > &, const class core::chemical::ResidueType &, unsigned long) const –> class utility::vector1<class std::shared_ptr<class core::pack::dunbrack::ChiSet>, class std::allocator<class std::shared_ptr<class core::pack::dunbrack::ChiSet> > >

fill_rotamer_vector(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, pose: pyrosetta.rosetta.core.pose.Pose, scorefxn: pyrosetta.rosetta.core.scoring.ScoreFunction, task: pyrosetta.rosetta.core.pack.task.PackerTask, packer_neighbor_graph: pyrosetta.rosetta.utility.graph.Graph, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, existing_residue: pyrosetta.rosetta.core.conformation.Residue, extra_chi_steps: pyrosetta.rosetta.utility.vector1_utility_vector1_double_std_allocator_double_t, buried: bool, rotamers: pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t) → None

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::fill_rotamer_vector(const class core::pose::Pose &, const class core::scoring::ScoreFunction &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class utility::graph::Graph>, class std::shared_ptr<const class core::chemical::ResidueType>, const class core::conformation::Residue &, const class utility::vector1<class utility::vector1<double, class std::allocator<double> >, class std::allocator<class utility::vector1<double, class std::allocator<double> > > > &, bool, class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > > &) const –> void

get_closest_rotamer(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, nrot: int, dis: float) → pyrosetta.rosetta.core.pack.dunbrack.cenrot.CentroidRotamerSampleData

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::get_closest_rotamer(const class core::conformation::Residue &, unsigned long &, double &) const –> const class core::pack::dunbrack::cenrot::CentroidRotamerSampleData &

get_rotamer_samples(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue) → pyrosetta.rosetta.utility.vector1_core_pack_dunbrack_cenrot_CentroidRotamerSampleData

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::get_rotamer_samples(const class core::conformation::Residue &) const –> const class utility::vector1<class core::pack::dunbrack::cenrot::CentroidRotamerSampleData, class std::allocator<class core::pack::dunbrack::cenrot::CentroidRotamerSampleData> >

read_from_file(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, infile: pyrosetta.rosetta.utility.io.izstream, first_line_three_letter_code_already_read: bool) → str

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::read_from_file(class utility::io::izstream &, bool) –> std::string

rotamer_energy(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace) → float

Virtual functions required by the base classes

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::rotamer_energy(const class core::conformation::Residue &, class core::pack::dunbrack::RotamerLibraryScratchSpace &) const –> double

rotamer_energy_deriv(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, rsd: pyrosetta.rosetta.core.conformation.Residue, scratch: pyrosetta.rosetta.core.pack.dunbrack.RotamerLibraryScratchSpace) → float

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::rotamer_energy_deriv(const class core::conformation::Residue &, class core::pack::dunbrack::RotamerLibraryScratchSpace &) const –> double

virtual_sidechain(self: pyrosetta.rosetta.core.pack.rotamers.SingleResidueRotamerLibrary, rotamers: pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t, resid: int, pose: pyrosetta.rosetta.core.pose.Pose, task: core::pack::task::PackerTask, concrete_residue: pyrosetta.rosetta.core.chemical.ResidueType, existing_residue: pyrosetta.rosetta.core.conformation.Residue) → pyrosetta.rosetta.utility.vector1_std_shared_ptr_core_conformation_Residue_t

Add a virtualized sidechain to the rotamer vector if

settings call for it.

C++: core::pack::rotamers::SingleResidueRotamerLibrary::virtual_sidechain(const class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > > &, unsigned long, const class core::pose::Pose &, const class core::pack::task::PackerTask &, class std::shared_ptr<const class core::chemical::ResidueType>, const class core::conformation::Residue &) const –> class utility::vector1<class std::shared_ptr<class core::conformation::Residue>, class std::allocator<class std::shared_ptr<class core::conformation::Residue> > >

write_to_file(self: pyrosetta.rosetta.core.pack.dunbrack.cenrot.SingleResidueCenrotLibrary, out: pyrosetta.rosetta.utility.io.ozstream) → None

C++: core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::write_to_file(class utility::io::ozstream &) const –> void