IMP  2.2.0
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:

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.
 
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.
 
- 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 ()
 
virtual void do_destroy ()
 
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...
 

Detailed Description

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.

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.

+ Here is the call graph for this function:

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.


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