Detailed Description

Filter atom pairs for SOAP.

Most SOAP potentials are trained using only a subset of particle pairs (e.g. only pairs where the atoms are in different chains). This filter can be used to exclude atom pairs not in that subset.

Definition at line 26 of file SoapPairFilter.h.

Public Member Functions
	SoapPairFilter (std::string library)

virtual kernel::ModelObjectsTemp	do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const

virtual std::string	get_type_name () const

int	get_value (const kernel::ParticlePair &a) const

Ints	get_value (const kernel::ParticlePairsTemp &o) const

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

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

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

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

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

Public Member Functions inherited from IMP::kernel::ParticleInputs
virtual ContainersTemp	get_input_containers (Particle *p) const

virtual ParticlesTemp	get_input_particles (Particle *p) const

ModelObjectsTemp	get_inputs (kernel::Model *m, const ParticleIndexes &pis) const

Public Member Functions inherited from IMP::base::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::kernel::PairPredicate
typedef kernel::ParticlePair	Argument

typedef kernel::ParticleIndexPair	IndexArgument

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

virtual void	do_destroy ()

Member Function Documentation

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

virtual

Overload this method to specify the inputs.

Reimplemented from IMP::kernel::ParticleInputs.

Definition at line 54 of file SoapPairFilter.h.

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Ints IMP::atom::SoapPairFilter::get_value ( const kernel::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::kernel::PairPredicate.

Definition at line 76 of file SoapPairFilter.h.

int IMP::atom::SoapPairFilter::get_value ( const kernel::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::kernel::PairPredicate.

Definition at line 76 of file SoapPairFilter.h.

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

virtual

Compute the predicate and the derivative if needed.

Reimplemented from IMP::kernel::PairPredicate.

Definition at line 43 of file SoapPairFilter.h.

virtual ::IMP::base::VersionInfo IMP::atom::SoapPairFilter::get_version_info ( ) const

virtual

Get information about the module and version of the object.

Reimplemented from IMP::base::Object.

Definition at line 77 of file SoapPairFilter.h.

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

SoapPairFilter.h

Detailed Description

Public Member Functions

Additional Inherited Members

Member Function Documentation