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IMP Reference Guide  2.14.0
The Integrative Modeling Platform
IMP::atom::SoapPairFilter Class Reference

Filter atom pairs for SOAP. More...

#include <IMP/atom/SoapPairFilter.h>

+ Inheritance diagram for IMP::atom::SoapPairFilter:

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.

+ Here is the call graph for this function:

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: