Detailed Description

A filter that excludes bonds, angles and dihedrals.

This is to be used with a core::ClosePairsScoreState to exclude all stereochemical interactions between the particles of an atomic system. Call set_bonds() to exclude bonds (1-2 particle interactions), set_angles() to exclude angles (1-3 interactions) and set_dihedrals() to exclude dihedrals (1-4 interactions).

Definition at line 26 of file StereochemistryPairFilter.h.

Public Member Functions
virtual ModelObjectsTemp	do_get_inputs (Model *m, const ParticleIndexes &pis) const
	Overload this method to specify the inputs. More...

virtual std::string	get_type_name () const

Ints	get_value (const ParticlePairsTemp &o) const

int	get_value (const ParticlePair &a) const

virtual int	get_value_index (Model *m, const ParticleIndexPair &p) const
	Compute the predicate and the derivative if needed. More...

Ints	get_value_index (Model *m, const ParticleIndexPairs &o) const

virtual ::IMP::VersionInfo	get_version_info () const
	Get information about the module and version of the object. More...

void	set_angles (const Particles &angles)

void	set_bonds (const Particles &bonds)

void	set_dihedrals (const Particles &dihedrals)

Public Member Functions inherited from IMP::PairPredicate
	PairPredicate (std::string name="PairPredicate %1%")

virtual int	get_value_index_in_batch (Model *m, const ParticleIndexPair &vt) const

int	operator() (Model *m, const ParticleIndexPair &vt) const
	Enable them to be use as functors. More...

virtual void	setup_for_get_value_index_in_batch (Model *) const

Public Member Functions inherited from IMP::ParticleInputs
ModelObjectsTemp	get_inputs (Model *m, const ParticleIndexes &pis) const
	Get the ModelObjects read when the given list of particles is used. More...

Public Member Functions inherited from IMP::Object
virtual void	clear_caches ()

CheckLevel	get_check_level () const

LogLevel	get_log_level () const

void	set_check_level (CheckLevel l)

void	set_log_level (LogLevel l)
	Set the logging level used in this object. More...

void	set_was_used (bool tf) const

void	show (std::ostream &out=std::cout) const

const std::string &	get_name () const

void	set_name (std::string name)

Additional Inherited Members
Public Types inherited from IMP::PairPredicate
typedef ParticlePair	Argument

typedef ParticleIndexPair	IndexArgument

Protected Member Functions inherited from IMP::Object
	Object (std::string name)
	Construct an object with the given name. More...

virtual void	do_destroy ()

Member Function Documentation

virtual ModelObjectsTemp IMP::atom::StereochemistryPairFilter::do_get_inputs	(	Model *	m,
		const ParticleIndexes &	pis
	)		const

virtual

Overload this method to specify the inputs.

Implements IMP::ParticleInputs.

int IMP::atom::StereochemistryPairFilter::get_value ( const ParticlePair & vt ) const

virtual

Deprecated:: As of IMP release 2.1. See the IMP Deprecation Policy for more information about deprecation in IMP. Use the index based version.

Reimplemented from IMP::PairPredicate.

Definition at line 55 of file StereochemistryPairFilter.h.

Ints IMP::atom::StereochemistryPairFilter::get_value ( const ParticlePairsTemp & o ) const

virtual

Deprecated:: As of IMP release 2.1. See the IMP Deprecation Policy for more information about deprecation in IMP. Use the index based version.

Reimplemented from IMP::PairPredicate.

Definition at line 55 of file StereochemistryPairFilter.h.

virtual int IMP::atom::StereochemistryPairFilter::get_value_index	(	Model *	m,
		const ParticleIndexPair &	vt
	)		const

virtual

Compute the predicate and the derivative if needed.

Reimplemented from IMP::PairPredicate.

virtual ::IMP::VersionInfo IMP::atom::StereochemistryPairFilter::get_version_info ( ) const

virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 56 of file StereochemistryPairFilter.h.

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

StereochemistryPairFilter.h

Detailed Description

Public Member Functions

Additional Inherited Members

Member Function Documentation