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 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

int	get_value (const ParticlePair &a) const

Ints	get_value (const ParticlePairsTemp &o) 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...

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::SoapPairFilter::do_get_inputs	(	Model *	m,
		const ParticleIndexes &	pis
	)		const

virtual

Overload this method to specify the inputs.

Implements IMP::ParticleInputs.

Definition at line 54 of file SoapPairFilter.h.

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Ints IMP::atom::SoapPairFilter::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 76 of file SoapPairFilter.h.

int IMP::atom::SoapPairFilter::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 76 of file SoapPairFilter.h.

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

virtual

Compute the predicate and the derivative if needed.

Reimplemented from IMP::PairPredicate.

Definition at line 43 of file SoapPairFilter.h.

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

virtual

Get information about the module and version of the object.

Reimplemented from IMP::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