core::id::TorsionID Class Reference

Torsion identifier class. More...

#include <TorsionID.hh>

Public Member Functions
constexpr	TorsionID ()
	Default constructor. More...
constexpr	TorsionID (Size const)
	Zero-constructor (for fixedsizearray) More...
	TorsionID (TorsionID const &)=default
	Copy constructor. More...
TorsionID &	operator= (TorsionID const &)=default
	Assignment operator. More...
	TorsionID (Size const rsd_in, TorsionType const &type_in, Size const torsion_in)
	Property constructor. More...
Size	rsd () const
	For this TorsionID, return the Residue number within the complex OR the Jump number for the Pose. More...
Size &	rsd ()
	For this TorsionID, set the Residue number within the complex OR the Jump number for the Pose. More...
TorsionType	type () const
	Return the type (BB, CHI,NU, BRANCH, JUMP) of this torsion. More...
TorsionType &	type ()
	Set the type (BB, CHI,NU, BRANCH, JUMP) of this torsion. More...
uint	torsion () const
	Return the torsion number of the given type within the residue OR the rigid-body identifier for a JUMP TorsionType. More...
Size &	torsion ()
	Set the torsion number of the given type within the residue OR the rigid-body identifier for a JUMP TorsionType. More...
bool	valid () const
	Is this id valid? More...
std::string	str () const

Static Public Member Functions
static constexpr TorsionID	BOGUS_TORSION_ID ()

Private Attributes
Size	rsd_
TorsionType	type_
Size	torsion_

Friends
std::ostream &	operator<< (std::ostream &os, TorsionID const &a)
bool	operator== (TorsionID const &a, TorsionID const &b)
bool	operator!= (TorsionID const &a, TorsionID const &b)
bool	operator< (TorsionID const &a, TorsionID const &b)

Detailed Description

Torsion identifier class.

Consider a few examples to get a better picture for how torsions are uniquely identified:

#include <core/id/types.hh>
using core::id::BB;
 
TorsionID(253, BB, 1)  // Phi backbone torsion of residue 253.
TorsionID(253, BB, 2)  // Psi backbone torsion of residue 253.
TorsionID(253, BB, 3)  // Omega backbone torsion of residue 253.

Note the order of the elements in construction calls (residue, type, torsion) go from least to most specific.

TorsionIDs are very different for JUMP TorsionTypes. In such a case, they are interpreted as follows: TorsionID(1, JUMP, 2) // RB2 of jump #1 for the Pose.

Constructor & Destructor Documentation

TorsionID() [1/4]

constexpr core::id::TorsionID::TorsionID ( )

inlineconstexpr

Default constructor.

Referenced by BOGUS_TORSION_ID().

TorsionID() [2/4]

constexpr core::id::TorsionID::TorsionID ( Size const  )

inlineconstexpr

Zero-constructor (for fixedsizearray)

TorsionID() [3/4]

core::id::TorsionID::TorsionID ( TorsionID const &  )

inlinedefault

Copy constructor.

TorsionID() [4/4]

core::id::TorsionID::TorsionID ( Size const  rsd_in, TorsionType const &  type_in, Size const  torsion_in  )

inline

Property constructor.

Member Function Documentation

BOGUS_TORSION_ID()

static constexpr TorsionID core::id::TorsionID::BOGUS_TORSION_ID ( )

inlinestaticconstexpr

References TorsionID().

Referenced by core::optimization::MinimizerMap::assign_rosetta_torsions(), core::optimization::CartesianMinimizerMap::assign_rosetta_torsions_and_trim(), core::pose::setup_dof_to_torsion_map(), protocols::carbohydrates::RingPlaneFlipMover::setup_movable_torsion_pairs(), core::pack::scmin::AtomTreeSCMinMinimizerMap::tor_for_dof(), and core::pack::scmin::CartSCMinMinimizerMap::tor_for_dof().

operator=()

TorsionID& core::id::TorsionID::operator= ( TorsionID const &  )

inlinedefault

Assignment operator.

rsd() [1/2]

Size& core::id::TorsionID::rsd ( )

inline

For this TorsionID, set the Residue number within the complex OR the Jump number for the Pose.

References rsd_.

rsd() [2/2]

Size core::id::TorsionID::rsd ( ) const

inline

For this TorsionID, return the Residue number within the complex OR the Jump number for the Pose.

References rsd_.

Referenced by protocols::loops::loop_closure::ccd::RamaCheckBase::accept_new_conformation(), protocols::abinitio::abscript::angle_cpy(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::conformation::Conformation::dof_id_from_torsion_id(), core::energy_methods::RamachandranEnergy::eval_dof_derivative(), core::energy_methods::RamachandranEnergy2B::eval_dof_derivative(), core::energy_methods::DNAChiEnergy::eval_dof_derivative(), core::energy_methods::P_AA_pp_Energy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::scoring::ScoreFunction::eval_dof_derivative(), core::energy_methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::DNA_DihedralEnergy::eval_intraresidue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), protocols::recces::sampler::rna::MC_RNA_OneJump::find(), protocols::normalmode::NormalModeMultifunc::get_dofs_map(), core::conformation::carbohydrates::get_downstream_residue_that_this_torsion_moves(), core::scoring::rna::RNA_TorsionPotential::get_f1_f2(), protocols::stepwise::sampler::StepWiseSamplerOneTorsion::get_name(), core::pack::dunbrack::RotamerLibraryScratchSpace::get_scratch_index(), core::conformation::Conformation::get_torsion_angle_atom_ids(), core::pose::rna::is_cutpoint_closed_torsion(), core::conformation::carbohydrates::is_glycosidic_omega_torsion(), core::conformation::carbohydrates::is_glycosidic_phi_torsion(), core::conformation::carbohydrates::is_glycosidic_psi_torsion(), core::pose::carbohydrates::is_glycosidic_torsion(), core::pose::rna::RNA_IdealCoord::is_torsion_exists(), core::optimization::symmetry::SymAtomTreeMinimizer::make_asymmetric_movemap(), protocols::forge::build::SegmentInsert::movemap(), core::conformation::Conformation::set_torsion(), and core::conformation::Conformation::torsion().

str()

std::string core::id::TorsionID::str ( ) const

inline

References rsd_, core::id::to_string(), torsion_, and type_.

Referenced by protocols::canonical_sampling::MetricRecorder::add_torsion().

torsion() [1/2]

Size& core::id::TorsionID::torsion ( )

inline

Set the torsion number of the given type within the residue OR the rigid-body identifier for a JUMP TorsionType.

References torsion_.

torsion() [2/2]

uint core::id::TorsionID::torsion ( ) const

inline

Return the torsion number of the given type within the residue OR the rigid-body identifier for a JUMP TorsionType.

References torsion_.

Referenced by protocols::loops::loop_closure::ccd::RamaCheckBase::accept_new_conformation(), protocols::abinitio::abscript::angle_cpy(), protocols::recces::scratch::ThermalSamplingMover::apply(), core::conformation::Conformation::dof_id_from_torsion_id(), core::energy_methods::RamachandranEnergy::eval_dof_derivative(), core::energy_methods::RamachandranEnergy2B::eval_dof_derivative(), core::energy_methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::DNA_DihedralEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::CartesianBondedEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::OmegaTetherEnergy::eval_residue_dof_derivative(), core::energy_methods::RamachandranEnergy::eval_residue_dof_derivative(), core::energy_methods::YHHPlanarityEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_bb_dof_deriv(), core::pack::dunbrack::RotamerLibraryScratchSpace::extract_torsion_deriv(), protocols::normalmode::NormalModeMultifunc::get_dofs_map(), core::conformation::carbohydrates::get_downstream_residue_that_this_torsion_moves(), protocols::stepwise::sampler::StepWiseSamplerOneTorsion::get_name(), core::scoring::P_AA::get_Paa_pp_deriv(), core::pack::dunbrack::RotamerLibraryScratchSpace::get_scratch_index(), core::conformation::Conformation::get_torsion_angle_atom_ids(), core::pose::rna::is_cutpoint_closed_torsion(), core::conformation::carbohydrates::is_glycosidic_omega_torsion(), core::conformation::carbohydrates::is_glycosidic_phi_torsion(), core::conformation::carbohydrates::is_glycosidic_psi_torsion(), core::pose::carbohydrates::is_glycosidic_torsion(), core::pose::rna::RNA_IdealCoord::is_torsion_exists(), protocols::stepwise::sampler::StepWiseSamplerOneTorsion::set_rsd_id(), core::conformation::Conformation::set_torsion(), and core::conformation::Conformation::torsion().

type() [1/2]

TorsionType& core::id::TorsionID::type ( )

inline

Set the type (BB, CHI,NU, BRANCH, JUMP) of this torsion.

References type_.

type() [2/2]

TorsionType core::id::TorsionID::type ( ) const

inline

Return the type (BB, CHI,NU, BRANCH, JUMP) of this torsion.

References type_.

Referenced by core::conformation::Conformation::atom_tree_torsion(), core::conformation::Conformation::dof_id_from_torsion_id(), core::energy_methods::RamachandranEnergy::eval_dof_derivative(), core::energy_methods::RamachandranEnergy2B::eval_dof_derivative(), core::energy_methods::DNAChiEnergy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::energy_methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::DNA_DihedralEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::CartesianBondedEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::OmegaTetherEnergy::eval_residue_dof_derivative(), core::energy_methods::RamachandranEnergy::eval_residue_dof_derivative(), core::energy_methods::YHHPlanarityEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::SingleResidueCenrotLibrary::eval_rotameric_energy_bb_dof_deriv(), core::pack::dunbrack::RotamerLibraryScratchSpace::extract_torsion_deriv(), protocols::recces::sampler::rna::MC_RNA_OneJump::find(), core::conformation::carbohydrates::get_downstream_residue_that_this_torsion_moves(), protocols::stepwise::sampler::StepWiseSamplerOneTorsion::get_name(), core::scoring::P_AA::get_Paa_pp_deriv(), core::conformation::Conformation::get_torsion_angle_atom_ids(), core::pose::rna::is_cutpoint_closed_torsion(), core::conformation::carbohydrates::is_glycosidic_omega_torsion(), core::conformation::carbohydrates::is_glycosidic_phi_torsion(), core::conformation::carbohydrates::is_glycosidic_psi_torsion(), core::pose::carbohydrates::is_glycosidic_torsion(), core::pose::rna::RNA_IdealCoord::is_torsion_exists(), protocols::stepwise::sampler::StepWiseSamplerOneTorsion::set_rsd_id(), core::conformation::Conformation::set_torsion(), and core::conformation::Conformation::torsion().

valid()

bool core::id::TorsionID::valid ( ) const

inline

Is this id valid?

Note

Must return false for BOGUS_TORSION_ID

References rsd_, and torsion_.

Referenced by protocols::canonical_sampling::MetricRecorder::add_torsion(), core::optimization::symmetry::SymMinimizerMap::add_torsion(), core::optimization::CartesianMinimizerMap::assign_rosetta_torsions_and_trim(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::energy_methods::RamachandranEnergy::eval_dof_derivative(), core::energy_methods::RamachandranEnergy2B::eval_dof_derivative(), core::energy_methods::DNAChiEnergy::eval_dof_derivative(), core::energy_methods::P_AA_pp_Energy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::scoring::ScoreFunction::eval_dof_derivative(), core::energy_methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::DNA_DihedralEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::CartesianBondedEnergy::eval_intraresidue_dof_derivative(), core::energy_methods::SugarBackboneEnergy::eval_residue_dof_derivative(), core::energy_methods::OmegaTetherEnergy::eval_residue_dof_derivative(), core::energy_methods::P_AA_pp_Energy::eval_residue_dof_derivative(), core::energy_methods::RamachandranEnergy::eval_residue_dof_derivative(), core::energy_methods::YHHPlanarityEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), and protocols::environment::claims::TorsionClaim::insert_dof_element().

Friends And Related Function Documentation

operator!=

bool operator!= ( TorsionID const &  a, TorsionID const &  b  )

friend

operator<

bool operator< ( TorsionID const &  a, TorsionID const &  b  )

friend

operator<<

std::ostream& operator<< ( std::ostream &  os, TorsionID const &  a  )

friend

operator==

bool operator== ( TorsionID const &  a, TorsionID const &  b  )

friend

Member Data Documentation

rsd_

Size core::id::TorsionID::rsd_

private

Referenced by rsd(), str(), and valid().

torsion_

Size core::id::TorsionID::torsion_

private

Referenced by str(), torsion(), and valid().

type_

TorsionType core::id::TorsionID::type_

private

Referenced by str(), and type().

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The documentation for this class was generated from the following file:

• src/core/id/TorsionID.hh