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IMP Reference Guide
develop.63b38c487d,2024/12/21
The Integrative Modeling Platform
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Filter atom pairs for SOAP. More...
#include <IMP/atom/SoapPairFilter.h>
Inheritance diagram for IMP::atom::SoapPairFilter: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 override |
| Overload this method to specify the inputs. More... | |
| virtual std::string | get_type_name () const override |
| 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 override |
| Compute the predicate and the derivative if needed. More... | |
| Ints | get_value_index (Model *m, const ParticleIndexPairs &o) const override |
| virtual ::IMP::VersionInfo | get_version_info () const override |
| 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 () |
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overridevirtual |
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:
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overridevirtual |
Compute the predicate and the derivative if needed.
Implements IMP::PairPredicate.
Definition at line 43 of file SoapPairFilter.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 77 of file SoapPairFilter.h.