Rosetta Protocols  2014.35
Public Member Functions | Private Types | Private Attributes | List of all members
protocols::comparative_modeling::IgnoreSubsetConstraintSet Class Reference

#include <IgnoreSubsetConstraintSet.hh>

Public Member Functions

 IgnoreSubsetConstraintSet (IgnoreSubsetConstraintSet const &other)
 constructor. Does nothing. More...
 
 IgnoreSubsetConstraintSet (std::set< int > residues_to_ignore, ConstraintSet const &other)
 
ConstraintSetOP clone () const
 
void residue_pair_energy (Residue const &rsd1, Residue const &rsd2, Pose const &pose, core::scoring::ScoreFunction const &scorefxn, core::scoring::EnergyMap &emap) const
 
virtual void setup_for_minimizing_for_residue (core::conformation::Residue const &rsd, core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn, core::kinematics::MinimizerMapBase const &minmap, core::scoring::ResSingleMinimizationData &res_data_cache) const
 Allow the parent class implementation to add the residue constraints for this residue to the res_data_cache if this residue is not being ignored. More...
 
virtual void setup_for_minimizing_for_residue_pair (core::conformation::Residue const &rsd1, core::conformation::Residue const &rsd2, core::pose::Pose const &pose, core::scoring::ScoreFunction const &sfxn, core::kinematics::MinimizerMapBase const &minmap, core::scoring::ResSingleMinimizationData const &res1_data_cache, core::scoring::ResSingleMinimizationData const &res2_data_cache, core::scoring::ResPairMinimizationData &respair_data_cache) const
 Allow the parent class implenetation to add the residue-pair constraints for this residue pair to the respair_data_cache if neither residues are being ignored. More...
 
bool ignore (int const pos) const
 Returns true if we're supposed to ignore this sequence position, false otherwise. More...
 
void ignore_residue (int const pos)
 
std::set< intignore_list () const
 
bool residue_pair_constraint_exists (int const pos1, int const pos2) const
 
- Public Member Functions inherited from core::scoring::constraints::ConstraintSet
 ConstraintSet ()
 
 ConstraintSet (ConstraintSet const &other)
 
 ConstraintSet (ConstraintSet const &other, core::Size start_residue, core::Size end_residue)
 
virtual ~ConstraintSet ()
 
virtual ConstraintSetOP remapped_clone (pose::Pose const &src, pose::Pose const &dest, id::SequenceMappingCOP smap=NULL) const
 
virtual ConstraintSetOP steal_def_clone (pose::Pose const &src, pose::Pose const &dest, id::SequenceMappingCOP smap=NULL) const
 
void remap_residue_positions (id::SequenceMapping const &smap)
 
virtual void setup_for_scoring (pose::Pose &pose, ScoreFunction const &scfxn) const
 
virtual void setup_for_derivatives (pose::Pose &pose, ScoreFunction const &scfxn) const
 
virtual void deprecated_eval_atom_derivative (id::AtomID const &atom_id, pose::Pose const &pose, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const
 
virtual void eval_multibody_atom_derivative (id::AtomID const &atom_id, pose::Pose const &pose, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const
 
virtual bool residue_pair_constraints_exists (Size const pos) const
 
virtual void eval_intrares_energy (conformation::Residue const &rsd, pose::Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 
void eval_intrares_energy (conformation::Residue const &rsd, EnergyMap &emap) const
 
virtual void eval_non_residue_pair_energy (Pose const &pose, ScoreFunction const &sfxn, EnergyMap &emap) const
 
void add_constraint (ConstraintCOP cst)
 
void add_constraints (ConstraintCOPs cst_list)
 
void add_constraints (ConstraintSetCOP const cst_set)
 
bool remove_constraint (ConstraintCOP cst, bool object_comparison)
 
bool remove_constraints (ConstraintCOPs cst_list, bool object_comparison)
 
void add_dof_constraint (DOF_ID const &id, core::scoring::func::FuncOP func, ScoreType const &t=dof_constraint)
 
ConstraintCOPs get_all_constraints () const
 
ResiduePairConstraintsIterator residue_pair_constraints_begin (Size resid) const
 
ResiduePairConstraintsIterator residue_pair_constraints_end (Size resid) const
 
void on_length_change (conformation::signals::LengthEvent const &event)
 
void on_connection_change (core::conformation::signals::ConnectionEvent const &event)
 
void attach_to_conformation (core::conformation::Conformation *conformation)
 
void detach_from_conformation ()
 
Size revision_id () const
 
virtual void show (std::ostream &out) const
 
virtual void show_definition (std::ostream &out, core::pose::Pose const &) const
 
virtual void show_numbers (std::ostream &out) const
 
virtual Size show_violations (std::ostream &out, pose::Pose &, Size verbose_level, Real threshold=1) const
 
bool has_residue_pair_constraints () const
 
bool has_intra_residue_constraints () const
 
bool has_dof_constraints () const
 
bool has_non_residue_pair_constraints () const
 
bool has_constraints () const
 
void clear ()
 
bool is_empty () const
 

Private Types

typedef
core::scoring::constraints::ConstraintSetOP 
ConstraintSetOP
 

Private Attributes

std::set< intignore_list_
 

Additional Inherited Members

- Public Types inherited from core::scoring::constraints::ConstraintSet
typedef id::AtomID AtomID
 
typedef id::DOF_ID DOF_ID
 
typedef conformation::Residue Residue
 
typedef pose::Pose Pose
 
typedef utility::vector1
< ResidueConstraintsOP
ResiduePairConstraints
 
typedef
ResidueConstraints::const_iterator 
ResiduePairConstraintsIterator
 
- Protected Member Functions inherited from core::scoring::constraints::ConstraintSet
virtual void deprecated_eval_atom_derivative_for_residue_pairs (id::AtomID const &atom_id, pose::Pose const &pose, ScoreFunction const &, EnergyMap const &weights, Vector &F1, Vector &F2) const
 
void mark_revision_id_expired ()
 
ResiduePairConstraints const & residue_pair_constraints () const
 
Constraints const & non_residue_pair_constraints () const
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::comparative_modeling::IgnoreSubsetConstraintSet::IgnoreSubsetConstraintSet ( IgnoreSubsetConstraintSet const &  other)

constructor. Does nothing.

Referenced by clone().

protocols::comparative_modeling::IgnoreSubsetConstraintSet::IgnoreSubsetConstraintSet ( std::set< int residues_to_ignore,
ConstraintSet const &  other 
)

Member Function Documentation

ConstraintSetOP protocols::comparative_modeling::IgnoreSubsetConstraintSet::clone ( ) const
inlinevirtual
bool protocols::comparative_modeling::IgnoreSubsetConstraintSet::ignore ( int const  pos) const

Returns true if we're supposed to ignore this sequence position, false otherwise.

References ignore_list_.

Referenced by residue_pair_constraint_exists(), residue_pair_energy(), setup_for_minimizing_for_residue(), and setup_for_minimizing_for_residue_pair().

std::set< int > protocols::comparative_modeling::IgnoreSubsetConstraintSet::ignore_list ( ) const

References ignore_list_.

void protocols::comparative_modeling::IgnoreSubsetConstraintSet::ignore_residue ( int const  pos)

References ignore_list_.

bool protocols::comparative_modeling::IgnoreSubsetConstraintSet::residue_pair_constraint_exists ( int const  pos1,
int const  pos2 
) const
inlinevirtual

Reimplemented from core::scoring::constraints::ConstraintSet.

References ignore().

void protocols::comparative_modeling::IgnoreSubsetConstraintSet::residue_pair_energy ( Residue const &  rsd1,
Residue const &  rsd2,
Pose const &  pose,
core::scoring::ScoreFunction const &  scorefxn,
core::scoring::EnergyMap emap 
) const
virtual
void protocols::comparative_modeling::IgnoreSubsetConstraintSet::setup_for_minimizing_for_residue ( core::conformation::Residue const &  rsd,
core::pose::Pose const &  pose,
core::scoring::ScoreFunction const &  sfxn,
core::kinematics::MinimizerMapBase const &  minmap,
core::scoring::ResSingleMinimizationData res_data_cache 
) const
virtual

Allow the parent class implementation to add the residue constraints for this residue to the res_data_cache if this residue is not being ignored.

Reimplemented from core::scoring::constraints::ConstraintSet.

References ignore(), and core::conformation::Residue::seqpos().

void protocols::comparative_modeling::IgnoreSubsetConstraintSet::setup_for_minimizing_for_residue_pair ( core::conformation::Residue const &  rsd1,
core::conformation::Residue const &  rsd2,
core::pose::Pose const &  pose,
core::scoring::ScoreFunction const &  sfxn,
core::kinematics::MinimizerMapBase const &  minmap,
core::scoring::ResSingleMinimizationData const &  res1_data_cache,
core::scoring::ResSingleMinimizationData const &  res2_data_cache,
core::scoring::ResPairMinimizationData respair_data_cache 
) const
virtual

Allow the parent class implenetation to add the residue-pair constraints for this residue pair to the respair_data_cache if neither residues are being ignored.

Reimplemented from core::scoring::constraints::ConstraintSet.

References ignore(), and core::conformation::Residue::seqpos().

Member Data Documentation

std::set< int > protocols::comparative_modeling::IgnoreSubsetConstraintSet::ignore_list_
private

Referenced by ignore(), ignore_list(), and ignore_residue().


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