Actually a restraint, like a virtual rubber band between a pair of atoms. More...
#include <Constraint.hh>
Public Types | |
| typedef id::AtomID | AtomID |
Public Member Functions | |
| Constraint (ScoreType const &t) | |
| Constructor for Constraint class. More... | |
| ~Constraint () override | |
| Virtual destructor. More... | |
| virtual ConstraintOP | clone () const =0 |
| Copies the data from this Constraint into a new object and returns an OP to the new object. Intended to be implemented by derived classes and used by pose.add_constraint. This function must return a deep copy of itself – meaning that if this Constraint holds pointers to other Constraints that it must invoke clone on those Constraints as well. If the Constraint holds a FuncOP, then the Func should also be cloned. More... | |
| virtual ConstraintOP | clone (func::FuncOP) const |
| Clone the constraint, but where a new Func object is to be used instead. More... | |
| virtual ConstraintOP | remapped_clone (pose::Pose const &, pose::Pose const &, id::SequenceMappingCOP map) const |
| Copies the data from this Constraint into a new object and returns an OP atoms are mapped to atoms with the same name in dest pose ( e.g. for switch from centroid to fullatom ) if a sequence_mapping is present it is used to map residue numbers .. NULL = identity mapping to the new object. Intended to be implemented by derived classes. More... | |
| virtual Size | natoms () const =0 |
| Returns the number of atoms involved in defining this constraint. If the constraint doesn't depend on particular atoms (e.g. a residue type constraint) this function can return zero. More... | |
| virtual AtomID const & | atom (Size const index) const =0 |
| Returns the AtomID referred to by index. More... | |
| virtual utility::vector1< core::Size > | residues () const |
| Returns the pose numbers of the residues involved in this constraint, in no particular order. More... | |
| virtual void | read_constraint (std::istream &, core::pose::Pose const &) |
| This method is totally redundant with read_def YAY DON'T USE THIS ONE.. Most Constraint classes have not overloaded this one, but read_def ! OL. More... | |
| ScoreType const & | score_type () const |
| Returns the ScoreType that this Constraint object will use. More... | |
| virtual void | read_data (std::istream &) |
| initialize this Constraint from the given std::istream. It's amazing that there are three functions for doing this inside of Constraint.hh. SO WHAT IS THIS SUPPOSED TO DO ? not overloaded by e.g., AtomPairConstraint or CoordinateConstraint, More... | |
| virtual ConstraintOP | remap_resid (core::id::SequenceMapping const &) const |
| apply a resid remapping to this constraint, returns the remapped constraint Does this return an owning pointer to this constraint or a copy? Documentation would be nice. More... | |
| virtual void | score (core::scoring::func::XYZ_Func const &xyz_func, EnergyMap const &weights, EnergyMap &emap) const =0 |
| Calculates a score for this constraint using XYZ_Func, and puts the UNWEIGHTED score into emap. Although the current set of weights currently is provided, Constraint objects should put unweighted scores into emap because the ScoreFunction will do the weighting itself. More... | |
| virtual Real | score (pose::Pose const &pose) const |
| Returns the unweighted score of this constraint computed over the given pose. More... | |
| virtual Real | score (pose::Pose const &pose, EnergyMap const &weights) const |
| Returns the weighted score of this constraint computed over the given pose. More... | |
| virtual core::Real | dist (core::scoring::func::XYZ_Func const &) const =0 |
| return the raw "distance" before that distance is handed to the FUNC object More... | |
| virtual Real | dist (core::pose::Pose const &) const |
| return the raw "distance" before that distance is handed to the FUNC object More... | |
| virtual std::string | type () const |
| Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class. More... | |
| virtual void | setup_for_scoring (core::scoring::func::XYZ_Func const &, ScoreFunction const &) const |
| virtual void | setup_for_derivatives (core::scoring::func::XYZ_Func const &, ScoreFunction const &) const |
| virtual void | fill_f1_f2 (AtomID const &atom, core::scoring::func::XYZ_Func const &xyz_func, Vector &F1, Vector &F2, EnergyMap const &weights) const =0 |
| Fill the f1 and f2 vectors, necessary for considering the derivative this constraint during minimization. (someone please reference Bill Wedermeyer's paper here, as I'm in an airport and can't fill it in myself!) More... | |
| virtual void | show (std::ostream &) const |
| This method is intended to show the value of the Constraint function evaluated over some reasonable range of values. For example, a constraint between pairs of atoms might show the values of the Constraint function between 4 and 12 angstroms. More... | |
| virtual void | show_def (std::ostream &, pose::Pose const &) const |
| Prints the definition of a Constraint to the given std::ostream, using the given Pose, and the given func::FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery. It's also not clear why this method takes a Pose, other than to be symmetric with read_def. More... | |
| virtual void | read_def (std::istream &, pose::Pose const &, core::scoring::func::FuncFactory const &) |
| Reads the definition of a Constraint from the given std::istream, using the given Pose, and the given func::FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery. More... | |
| virtual void | steal_def (pose::Pose const &) |
| take coordinates, distances, angles, etc from given pose More... | |
| std::string | to_string () const |
| Convenience function, returns the results of show() as a string. Not to be overriden by derived classes. More... | |
| virtual Size | show_violations (std::ostream &out, pose::Pose const &, Size, Real threshold=1) const |
| Prints the violations of this constraint to the given std::ostream. What are violations? It's not defined, and it depends on the constraint and the function! also - wtf is threshold? it was defined as a Size in CoordinateConstraint, I don't know which definition is the right one. Documentation would be nice ... More... | |
| virtual core::scoring::func::Func const & | get_func () const |
| Returns the func::Func object associated with this Constraint object. More... | |
| virtual bool | operator== (Constraint const &) const =0 |
| Equality operator to test whether two constraints are functionally identical. More... | |
| bool | operator!= (Constraint const &other) const |
| Inequality operator to test whether two constraints are not functionally identical. More... | |
| virtual bool | same_type_as_me (Constraint const &other) const =0 |
| Determine if the calling class has the same type as the input class, using dynamic casts. This is important in ensuring that two constraints are equal: both this and other must check that the other is the same as it. This is not an optional method and every class should implement it, regaurdless of whether a parent class implements it. More... | |
| virtual core::Size | choose_effective_sequence_separation (core::kinematics::ShortestPathInFoldTree const &sp, numeric::random::RandomGenerator &) |
| virtual core::Size | effective_sequence_separation (core::kinematics::ShortestPathInFoldTree const &) const |
Private Member Functions | |
| void | unimplemented_method_error (std::string const &method_name) const |
| Utility method for producing useful error messages and exiting from program. Declared const which is funny, because exiting the program certainly changes the state of this object! This might be replaced with exception handling if we ever start using those inside of mini. More... | |
Private Attributes | |
| ScoreType const | score_type_ |
Detailed Description
Actually a restraint, like a virtual rubber band between a pair of atoms.
All Constraints are expected to be immutable once created, meaning their internal data (state) should not change over their lifetime. This allows Constraints to be shared between copies of Poses (e.g. in Monte Carlo), and is important for both speed (with thousands of constraints) and correctness.
To "change" a constraint, remove the old one and add a new and different one. The steal() methods have been removed because it is incompatible with the idea of immutable constraints.
Member Typedef Documentation
◆ AtomID
Constructor & Destructor Documentation
◆ Constraint()
| core::scoring::constraints::Constraint::Constraint | ( | ScoreType const & | t | ) |
Constructor for Constraint class.
◆ ~Constraint()
|
overridedefault |
Virtual destructor.
Member Function Documentation
◆ atom()
|
pure virtual |
Returns the AtomID referred to by index.
Note that this function isn't actually used by the constraint scoring machenery. If you're calling it on a generic Constraint (as opposed to specifically on a derived class) you're probably doing something wrong.
Implemented in core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::pack::dunbrack::RotamerConstraint, core::pack::dunbrack::DunbrackConstraint, protocols::constraints_additional::SequenceCouplingConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::aa_composition_energy::SequenceConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::pockets::PocketConstraint, and core::scoring::constraints::AtomToAxisConstraint.
Referenced by protocols::sic_dock::ConstraintSetScore::ConstraintSetScore(), core::scoring::constraints::cst_eq(), and residues().
◆ choose_effective_sequence_separation()
|
virtual |
◆ clone() [1/2]
|
pure virtual |
Copies the data from this Constraint into a new object and returns an OP to the new object. Intended to be implemented by derived classes and used by pose.add_constraint. This function must return a deep copy of itself – meaning that if this Constraint holds pointers to other Constraints that it must invoke clone on those Constraints as well. If the Constraint holds a FuncOP, then the Func should also be cloned.
Implemented in protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::netcharge_energy::NetChargeConstraint, core::scoring::mhc_epitope_energy::MHCEpitopeConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::scoring::aa_composition_energy::AACompositionConstraint, core::pack::guidance_scoreterms::sap::SapMathConstraint, core::pack::guidance_scoreterms::sap::SapConstraint, core::pack::dunbrack::RotamerConstraint, and core::pack::dunbrack::DunbrackConstraint.
◆ clone() [2/2]
|
virtual |
Clone the constraint, but where a new Func object is to be used instead.
Reimplemented in core::scoring::constraints::RTConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, and core::scoring::constraints::CoordinateConstraint.
References unimplemented_method_error().
◆ dist() [1/2]
|
virtual |
return the raw "distance" before that distance is handed to the FUNC object
- If such a distance doesn't make sense for this constraint, just return 0
Reimplemented in core::scoring::constraints::AtomToAxisConstraint, and core::scoring::constraints::AtomPairConstraint.
References core::pose::Pose::conformation(), and dist().
◆ dist() [2/2]
|
pure virtual |
return the raw "distance" before that distance is handed to the FUNC object
- If such a distance doesn't make sense for this constraint, just return 0
Implemented in core::scoring::constraints::RTConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, protocols::constraints_additional::COMCoordinateConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::pack::dunbrack::DunbrackConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::BindingSiteConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::aa_composition_energy::SequenceConstraint, and core::pack::dunbrack::RotamerConstraint.
Referenced by dist(), and protocols::sic_dock::ConstraintSetScore::score().
◆ effective_sequence_separation()
|
virtual |
Reimplemented in core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, and core::scoring::constraints::MultiConstraint.
Referenced by choose_effective_sequence_separation(), and protocols::constraints_additional::MaxSeqSepConstraintSet::eval_non_residue_pair_energy().
◆ fill_f1_f2()
|
pure virtual |
Fill the f1 and f2 vectors, necessary for considering the derivative this constraint during minimization. (someone please reference Bill Wedermeyer's paper here, as I'm in an airport and can't fill it in myself!)
Implemented in core::scoring::aa_composition_energy::SequenceConstraint, core::pack::dunbrack::RotamerConstraint, core::pack::dunbrack::DunbrackConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::BigBinConstraint, and core::scoring::constraints::ConstantConstraint.
◆ get_func()
|
virtual |
Returns the func::Func object associated with this Constraint object.
Reimplemented in core::scoring::constraints::RTConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, and core::scoring::constraints::AmbiguousNMRConstraint.
References unimplemented_method_error().
Referenced by protocols::sic_dock::ConstraintSetScore::score().
◆ natoms()
|
pure virtual |
Returns the number of atoms involved in defining this constraint. If the constraint doesn't depend on particular atoms (e.g. a residue type constraint) this function can return zero.
Note that this function isn't actually used by the constraint scoring machenery. If you're calling it on a generic Constraint (as opposed to specifically on a derived class) you're probably doing something wrong.
Implemented in protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::aa_composition_energy::SequenceConstraint, core::pack::dunbrack::RotamerConstraint, and core::pack::dunbrack::DunbrackConstraint.
Referenced by protocols::sic_dock::ConstraintSetScore::ConstraintSetScore(), core::scoring::constraints::cst_eq(), and residues().
◆ operator!=()
| bool core::scoring::constraints::Constraint::operator!= | ( | Constraint const & | other | ) | const |
Inequality operator to test whether two constraints are not functionally identical.
◆ operator==()
|
pure virtual |
Equality operator to test whether two constraints are functionally identical.
This operator should use floating point comparison and should not decide that two floats are identical if they are within some epsilon > 0. This method allows developes to remove specific constraints from Poses, even if the constraints have been cloned. Remapped constraints should not be considered identical – i.e., if cst1 is between residues i and j and cst2 is between residues i+1 and j+1. All subclasses of Constraint must implement this method.
Implemented in core::pack::guidance_scoreterms::sap::SapMathConstraint, core::pack::guidance_scoreterms::sap::SapConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::netcharge_energy::NetChargeConstraint, core::scoring::mhc_epitope_energy::MHCEpitopeConstraint, core::scoring::aa_composition_energy::AACompositionConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::pack::dunbrack::RotamerConstraint, core::pack::dunbrack::DunbrackConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, and core::scoring::constraints::SequenceProfileConstraint.
◆ read_constraint()
|
virtual |
This method is totally redundant with read_def YAY DON'T USE THIS ONE.. Most Constraint classes have not overloaded this one, but read_def ! OL.
References unimplemented_method_error().
◆ read_data()
|
virtual |
initialize this Constraint from the given std::istream. It's amazing that there are three functions for doing this inside of Constraint.hh. SO WHAT IS THIS SUPPOSED TO DO ? not overloaded by e.g., AtomPairConstraint or CoordinateConstraint,
◆ read_def()
|
virtual |
Reads the definition of a Constraint from the given std::istream, using the given Pose, and the given func::FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery.
Reimplemented in core::pack::dunbrack::DunbrackConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::AmbiguousConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::CoordinateConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, and core::scoring::constraints::SequenceProfileConstraint.
References unimplemented_method_error().
◆ remap_resid()
|
virtual |
apply a resid remapping to this constraint, returns the remapped constraint Does this return an owning pointer to this constraint or a copy? Documentation would be nice.
Reimplemented in core::scoring::constraints::SequenceProfileConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, protocols::constraints_additional::COMCoordinateConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::pack::guidance_scoreterms::sap::SapMathConstraint, and core::pack::guidance_scoreterms::sap::SapConstraint.
References unimplemented_method_error().
◆ remapped_clone()
|
virtual |
Copies the data from this Constraint into a new object and returns an OP atoms are mapped to atoms with the same name in dest pose ( e.g. for switch from centroid to fullatom ) if a sequence_mapping is present it is used to map residue numbers .. NULL = identity mapping to the new object. Intended to be implemented by derived classes.
Reimplemented in core::scoring::constraints::BasePairConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::MultiConstraint, and protocols::constraints_additional::COMCoordinateConstraint.
References unimplemented_method_error().
◆ residues()
|
virtual |
Returns the pose numbers of the residues involved in this constraint, in no particular order.
Used in determining one-body/two-body/multi-body status. For historical reasons, the default uses a simple protocol based on natoms()/atom() - feel free to reimplement more efficiently.
Reimplemented in protocols::constraints_additional::SequenceCouplingConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, and core::scoring::constraints::MembraneSpanConstraint.
References atom(), and natoms().
Referenced by core::scoring::constraints::combinable(), and protocols::analysis::simple_metrics::ConstraintsMetric::selected_residue_included_in_cst().
◆ same_type_as_me()
|
pure virtual |
Determine if the calling class has the same type as the input class, using dynamic casts. This is important in ensuring that two constraints are equal: both this and other must check that the other is the same as it. This is not an optional method and every class should implement it, regaurdless of whether a parent class implements it.
Implemented in core::pack::guidance_scoreterms::sap::SapMathConstraint, core::pack::guidance_scoreterms::sap::SapConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::netcharge_energy::NetChargeConstraint, core::scoring::mhc_epitope_energy::MHCEpitopeConstraint, core::scoring::aa_composition_energy::AACompositionConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::pack::dunbrack::RotamerConstraint, core::pack::dunbrack::DunbrackConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, and core::scoring::constraints::ResidueCouplingConstraint.
Referenced by core::scoring::constraints::SequenceProfileConstraint::operator==(), core::pack::dunbrack::DunbrackConstraint::operator==(), core::pack::dunbrack::RotamerConstraint::operator==(), core::scoring::constraints::AmbiguousNMRConstraint::operator==(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::operator==(), core::scoring::constraints::AngleConstraint::operator==(), core::scoring::constraints::AtomPairConstraint::operator==(), core::scoring::constraints::AtomToAxisConstraint::operator==(), core::scoring::constraints::BackboneStubConstraint::operator==(), core::scoring::constraints::BackboneStubLinearConstraint::operator==(), core::scoring::constraints::BasePairConstraint::operator==(), core::scoring::constraints::BigBinConstraint::operator==(), core::scoring::constraints::ConstantConstraint::operator==(), core::scoring::constraints::DihedralConstraint::operator==(), core::scoring::constraints::MembraneSpanConstraint::operator==(), core::scoring::constraints::MembraneSpanTermZConstraint::operator==(), core::scoring::constraints::MultiConstraint::operator==(), core::scoring::constraints::ResidueCouplingConstraint::operator==(), core::scoring::constraints::ResidueTypeConstraint::operator==(), core::scoring::constraints::ResidueTypeLinkingConstraint::operator==(), core::scoring::constraints::CoordinateConstraint::operator==(), core::scoring::constraints::DihedralPairConstraint::operator==(), core::scoring::constraints::DistancePairConstraint::operator==(), core::scoring::constraints::LocalCoordinateConstraint::operator==(), core::scoring::constraints::NonResidueTypeConstraint::operator==(), core::scoring::constraints::RTConstraint::operator==(), protocols::constraints_additional::BindingSiteConstraint::operator==(), protocols::constraints_additional::COMCoordinateConstraint::operator==(), protocols::constraints_additional::SequenceCouplingConstraint::operator==(), and protocols::pockets::PocketConstraint::operator==().
◆ score() [1/3]
|
pure virtual |
Calculates a score for this constraint using XYZ_Func, and puts the UNWEIGHTED score into emap. Although the current set of weights currently is provided, Constraint objects should put unweighted scores into emap because the ScoreFunction will do the weighting itself.
Implemented in protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, core::scoring::constraints::SequenceProfileConstraint, core::pack::dunbrack::RotamerConstraint, core::pack::dunbrack::DunbrackConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::ConstantConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, and core::scoring::aa_composition_energy::SequenceConstraint.
Referenced by protocols::constraints_additional::MaxSeqSepConstraintSet::eval_non_residue_pair_energy(), and score().
◆ score() [2/3]
|
virtual |
Returns the unweighted score of this constraint computed over the given pose.
Reimplemented in core::scoring::constraints::AtomToAxisConstraint, and core::scoring::constraints::AtomPairConstraint.
References core::scoring::n_score_types, and score().
◆ score() [3/3]
|
virtual |
Returns the weighted score of this constraint computed over the given pose.
References core::pose::Pose::conformation(), core::scoring::EMapVector::dot(), and score().
◆ score_type()
|
inline |
Returns the ScoreType that this Constraint object will use.
References score_type_.
Referenced by protocols::constraints_additional::BindingSiteConstraint::clone(), core::scoring::constraints::CoordinateConstraint::clone(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::clone(), core::scoring::constraints::AtomPairConstraint::clone(), core::scoring::constraints::AtomToAxisConstraint::clone(), core::scoring::constraints::RTConstraint::clone(), protocols::constraints_additional::BindingSiteConstraint::fill_f1_f2(), protocols::constraints_additional::COMCoordinateConstraint::fill_f1_f2(), core::scoring::constraints::AngleConstraint::fill_f1_f2(), core::scoring::constraints::AtomPairConstraint::fill_f1_f2(), core::scoring::constraints::AtomToAxisConstraint::fill_f1_f2(), core::scoring::constraints::AmbiguousNMRConstraint::fill_f1_f2(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::fill_f1_f2(), core::scoring::constraints::BackboneStubConstraint::fill_f1_f2(), core::scoring::constraints::BackboneStubLinearConstraint::fill_f1_f2(), core::scoring::constraints::CoordinateConstraint::fill_f1_f2(), core::scoring::constraints::DihedralConstraint::fill_f1_f2(), core::scoring::constraints::DihedralPairConstraint::fill_f1_f2(), core::scoring::constraints::DistancePairConstraint::fill_f1_f2(), core::scoring::constraints::LocalCoordinateConstraint::fill_f1_f2(), core::scoring::constraints::RTConstraint::fill_f1_f2(), protocols::pockets::PocketConstraint::fill_f1_f2(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::map_to_CEN(), core::scoring::constraints::AngleConstraint::operator==(), core::scoring::constraints::AtomPairConstraint::operator==(), core::scoring::constraints::AtomToAxisConstraint::operator==(), core::scoring::constraints::DihedralConstraint::operator==(), core::scoring::constraints::MembraneSpanConstraint::operator==(), core::scoring::constraints::MembraneSpanTermZConstraint::operator==(), core::scoring::constraints::MultiConstraint::operator==(), core::scoring::constraints::ResidueTypeConstraint::operator==(), core::scoring::constraints::ResidueTypeLinkingConstraint::operator==(), core::scoring::constraints::CoordinateConstraint::operator==(), core::scoring::constraints::DihedralPairConstraint::operator==(), core::scoring::constraints::DistancePairConstraint::operator==(), core::scoring::constraints::LocalCoordinateConstraint::operator==(), core::scoring::constraints::RTConstraint::operator==(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::remap_resid(), core::scoring::constraints::CoordinateConstraint::remap_resid(), core::scoring::constraints::LocalCoordinateConstraint::remap_resid(), core::scoring::constraints::NamedAngleConstraint::remap_resid(), core::scoring::constraints::NamedAtomPairConstraint::remap_resid(), core::scoring::constraints::NamedDihedralConstraint::remap_resid(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::remapped_clone(), core::scoring::constraints::AngleConstraint::remapped_clone(), core::scoring::constraints::AtomPairConstraint::remapped_clone(), core::scoring::constraints::AtomToAxisConstraint::remapped_clone(), core::scoring::constraints::CoordinateConstraint::remapped_clone(), core::scoring::constraints::DihedralConstraint::remapped_clone(), core::scoring::constraints::DihedralPairConstraint::remapped_clone(), core::scoring::constraints::DistancePairConstraint::remapped_clone(), core::scoring::constraints::LocalCoordinateConstraint::remapped_clone(), core::scoring::constraints::NamedAngleConstraint::remapped_clone(), core::scoring::constraints::NamedAtomPairConstraint::remapped_clone(), core::scoring::constraints::NamedDihedralConstraint::remapped_clone(), protocols::constraints_additional::BindingSiteConstraint::score(), protocols::constraints_additional::COMCoordinateConstraint::score(), core::scoring::constraints::AngleConstraint::score(), core::scoring::constraints::AtomPairConstraint::score(), core::scoring::constraints::AtomToAxisConstraint::score(), protocols::pockets::PocketConstraint::score(), core::scoring::constraints::ConstantConstraint::score(), core::scoring::constraints::MembraneSpanConstraint::score(), core::scoring::constraints::MembraneSpanTermZConstraint::score(), core::scoring::constraints::AmbiguousNMRDistanceConstraint::score(), core::scoring::constraints::CoordinateConstraint::score(), core::scoring::constraints::DihedralConstraint::score(), core::scoring::constraints::DihedralPairConstraint::score(), core::scoring::constraints::DistancePairConstraint::score(), core::scoring::constraints::LocalCoordinateConstraint::score(), core::scoring::constraints::NamedAngleConstraint::score(), core::scoring::constraints::NamedDihedralConstraint::score(), core::scoring::constraints::AmbiguousNMRConstraint::score(), core::scoring::constraints::BackboneStubConstraint::score(), core::scoring::constraints::BackboneStubLinearConstraint::score(), core::scoring::constraints::NonResidueTypeConstraint::score(), core::scoring::constraints::ResidueCouplingConstraint::score(), core::scoring::constraints::ResidueTypeConstraint::score(), core::scoring::constraints::ResidueTypeLinkingConstraint::score(), core::scoring::constraints::RTConstraint::score(), core::pack::dunbrack::DunbrackConstraint::score(), core::pack::dunbrack::RotamerConstraint::score(), core::scoring::constraints::SequenceProfileConstraint::score(), protocols::constraints_additional::SequenceCoupling1BDConstraint::score(), and protocols::constraints_additional::SequenceCouplingConstraint::score().
◆ setup_for_derivatives()
|
virtual |
◆ setup_for_scoring()
|
virtual |
Reimplemented in core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, protocols::constraints_additional::COMCoordinateConstraint, and protocols::constraints_additional::BindingSiteConstraint.
◆ show()
|
virtual |
This method is intended to show the value of the Constraint function evaluated over some reasonable range of values. For example, a constraint between pairs of atoms might show the values of the Constraint function between 4 and 12 angstroms.
Reimplemented in protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::ResidueTypeLinkingConstraint, core::scoring::constraints::ResidueTypeConstraint, core::scoring::constraints::ResidueCouplingConstraint, core::scoring::constraints::NonResidueTypeConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::MembraneSpanTermZConstraint, core::scoring::constraints::MembraneSpanConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousConstraint, core::pack::dunbrack::RotamerConstraint, and core::pack::dunbrack::DunbrackConstraint.
References unimplemented_method_error().
Referenced by core::scoring::constraints::operator<<(), core::scoring::constraints::Constraints::show(), and to_string().
◆ show_def()
|
virtual |
Prints the definition of a Constraint to the given std::ostream, using the given Pose, and the given func::FuncFactory. This method is intended to be overridden by derived classes if they'd like to use the ConstraintIO machinery. It's also not clear why this method takes a Pose, other than to be symmetric with read_def.
Reimplemented in core::scoring::netcharge_energy::NetChargeConstraint, core::scoring::mhc_epitope_energy::MHCEpitopeConstraint, core::scoring::aa_composition_energy::AACompositionConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BasePairConstraint, protocols::pockets::PocketConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, core::scoring::constraints::DihedralPairConstraint, protocols::constraints_additional::SequenceCouplingConstraint, and core::scoring::constraints::SequenceProfileConstraint.
References unimplemented_method_error().
Referenced by core::scoring::constraints::print_atom_pair_constraints(), and core::scoring::constraints::Constraints::show_definition().
◆ show_violations()
|
virtual |
Prints the violations of this constraint to the given std::ostream. What are violations? It's not defined, and it depends on the constraint and the function! also - wtf is threshold? it was defined as a Size in CoordinateConstraint, I don't know which definition is the right one. Documentation would be nice ...
Reimplemented in core::scoring::constraints::MultiConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AngleConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, and core::scoring::constraints::ConstantConstraint.
References core::conformation::membrane::out.
Referenced by core::scoring::constraints::Constraints::show_violations().
◆ steal_def()
|
virtual |
take coordinates, distances, angles, etc from given pose
Reimplemented in core::scoring::constraints::LocalCoordinateConstraint, and core::scoring::constraints::CoordinateConstraint.
References unimplemented_method_error().
◆ to_string()
| std::string core::scoring::constraints::Constraint::to_string | ( | ) | const |
Convenience function, returns the results of show() as a string. Not to be overriden by derived classes.
References core::conformation::membrane::out, and show().
◆ type()
|
virtual |
Returns a unique string identified for this constraint. Used in several places, including the ConstraintIO class.
Reimplemented in protocols::pockets::PocketConstraint, protocols::constraints_additional::SequenceCouplingConstraint, protocols::constraints_additional::SequenceCoupling1BDConstraint, protocols::constraints_additional::COMCoordinateConstraint, protocols::constraints_additional::BindingSiteConstraint, protocols::constraints_additional::AmbiguousMultiConstraint, core::scoring::constraints::SiteConstraintResidues, core::scoring::constraints::SiteConstraint, core::scoring::constraints::SequenceProfileConstraint, core::scoring::constraints::RTConstraint, core::scoring::constraints::NamedDihedralConstraint, core::scoring::constraints::NamedAtomPairConstraint, core::scoring::constraints::NamedAngleConstraint, core::scoring::constraints::MultiConstraint, core::scoring::constraints::LocalCoordinateConstraint, core::scoring::constraints::KofNConstraint, core::scoring::constraints::FabConstraint, core::scoring::constraints::DistancePairConstraint, core::scoring::constraints::DihedralPairConstraint, core::scoring::constraints::DihedralConstraint, core::scoring::constraints::CoordinateConstraint, core::scoring::constraints::ConstantConstraint, core::scoring::constraints::BigBinConstraint, core::scoring::constraints::BasePairConstraint, core::scoring::constraints::BackboneStubLinearConstraint, core::scoring::constraints::BackboneStubConstraint, core::scoring::constraints::AtomToAxisConstraint, core::scoring::constraints::AtomPairConstraint, core::scoring::constraints::AngleConstraint, core::scoring::constraints::AmbiguousNMRDistanceConstraint, core::scoring::constraints::AmbiguousNMRConstraint, core::scoring::constraints::AmbiguousConstraint, core::pack::dunbrack::RotamerConstraint, and core::pack::dunbrack::DunbrackConstraint.
Referenced by core::scoring::constraints::print_atom_pair_constraints(), and protocols::analysis::simple_metrics::ConstraintsMetric::selected_residue_included_in_cst().
◆ unimplemented_method_error()
|
private |
Utility method for producing useful error messages and exiting from program. Declared const which is funny, because exiting the program certainly changes the state of this object! This might be replaced with exception handling if we ever start using those inside of mini.
Referenced by clone(), get_func(), read_constraint(), read_def(), remap_resid(), remapped_clone(), show(), show_def(), and steal_def().
Member Data Documentation
◆ score_type_
|
private |
Referenced by score_type().
The documentation for this class was generated from the following files:
- src/core/scoring/constraints/Constraint.hh
- src/core/scoring/constraints/Constraint.cc
