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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 (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...
 
Sizersd ()
 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...
 
TorsionTypetype ()
 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...
 
Sizetorsion ()
 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>
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

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

Default constructor.

Referenced by BOGUS_TORSION_ID().

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

Zero-constructor (for fixedsizearray)

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

Copy constructor.

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

Property constructor.

Member Function Documentation

static constexpr TorsionID core::id::TorsionID::BOGUS_TORSION_ID ( )
inlinestatic
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(), core::conformation::Conformation::branch_connection_torsion_angle_atoms(), protocols::ligand_docking::ga_ligand_dock::GridScorer::dof_derivative(), core::conformation::Conformation::dof_id_from_torsion_id(), core::scoring::dna::DNAChiEnergy::eval_dof_derivative(), core::scoring::methods::RamachandranEnergy2B::eval_dof_derivative(), core::scoring::methods::DNA_DihedralEnergy::eval_dof_derivative(), core::scoring::methods::RamachandranEnergy::eval_dof_derivative(), core::scoring::methods::P_AA_pp_Energy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::scoring::ScoreFunction::eval_dof_derivative(), core::scoring::methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), protocols::recces::sampler::rna::MC_RNA_OneJump::find(), 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::DunbrackEnergy::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(), core::conformation::Conformation::set_torsion(), and core::conformation::Conformation::torsion().

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_.

std::string core::id::TorsionID::str ( ) const
inline
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(), protocols::stepwise::legacy::modeler::rna::StepWiseRNA_PoseSetup::apply_cutpoint_variants(), core::conformation::Conformation::branch_connection_torsion_angle_atoms(), core::conformation::Conformation::dof_id_from_torsion_id(), core::scoring::methods::RamachandranEnergy2B::eval_dof_derivative(), core::scoring::methods::DNA_DihedralEnergy::eval_dof_derivative(), core::scoring::methods::RamachandranEnergy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::scoring::methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::scoring::methods::CartesianBondedEnergy::eval_intraresidue_dof_derivative(), core::scoring::methods::RamachandranEnergy::eval_residue_dof_derivative(), core::scoring::methods::YHHPlanarityEnergy::eval_residue_dof_derivative(), core::scoring::methods::OmegaTetherEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), 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::DunbrackEnergy::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().

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_.

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::branch_connection_torsion_angle_atoms(), core::conformation::Conformation::dof_id_from_torsion_id(), core::scoring::dna::DNAChiEnergy::eval_dof_derivative(), core::scoring::methods::RamachandranEnergy2B::eval_dof_derivative(), core::scoring::methods::DNA_DihedralEnergy::eval_dof_derivative(), core::scoring::methods::RamachandranEnergy::eval_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_dof_derivative(), core::scoring::methods::RamaPreProEnergy::eval_intraresidue_dof_derivative(), core::scoring::methods::CartesianBondedEnergy::eval_intraresidue_dof_derivative(), core::scoring::methods::RamachandranEnergy::eval_residue_dof_derivative(), core::scoring::methods::YHHPlanarityEnergy::eval_residue_dof_derivative(), core::scoring::methods::OmegaTetherEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::DunbrackEnergy::eval_residue_dof_derivative(), core::pack::dunbrack::cenrot::CenRotDunEnergy::eval_residue_dof_derivative(), 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().

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

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

References type_.

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

Friends And Related Function Documentation

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

Member Data Documentation

Size core::id::TorsionID::rsd_
private

Referenced by core::id::operator<<(), rsd(), str(), and valid().

Size core::id::TorsionID::torsion_
private
TorsionType core::id::TorsionID::type_
private

Referenced by core::id::operator<<(), str(), and type().


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