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IMP Reference Guide
2.23.0
The Integrative Modeling Platform
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Delegate to another PairScore depending on particle types. More...
#include <IMP/core/TypedPairScore.h>
Inheritance diagram for IMP::core::TypedPairScore:Delegate to another PairScore depending on particle types.
Each particle is given an integer type, which is used at evaluate time to select a PairScore to use for a given pair of particles. (The ordering of the particles does not matter.) After creating the object, call set_pair_score() to tell it the PairScore objects you want to use for each pair of particle types.
Definition at line 27 of file TypedPairScore.h.
Public Member Functions | |
| TypedPairScore (IntKey typekey, bool allow_invalid_types=true) | |
| Constructor. More... | |
| virtual ModelObjectsTemp | do_get_inputs (Model *m, const ParticleIndexes &pis) const override |
| Overload this method to specify the inputs. More... | |
| double | evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound, bool all_indexes_checked=false) const override |
| virtual double | evaluate_index (Model *m, const ParticleIndexPair &p, DerivativeAccumulator *da) const override |
| Compute the score and the derivative if needed. More... | |
| double | evaluate_indexes (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound, bool all_indexes_checked=false) const overridefinal |
| Compute the score and the derivative if needed over a set. More... | |
| double | evaluate_indexes_delta (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, const std::vector< unsigned > &indexes, std::vector< double > &score, bool all_indexes_checked=false) const overridefinal |
| Compute the change in score and the derivative if needed over a set. More... | |
| double | evaluate_indexes_scores (Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound, std::vector< double > &score, bool all_indexes_checked=false) const overridefinal |
| Compute the score and the derivative if needed over a set. More... | |
| virtual std::string | get_type_name () const override |
| virtual ::IMP::VersionInfo | get_version_info () const override |
| Get information about the module and version of the object. More... | |
| void | set_pair_score (PairScore *ps, Int atype, Int btype) |
| Set the PairScore to delegate to for a given pair of particle types. More... | |
| virtual void | set_particle_type (Particle *) const |
| Set the particle's type. More... | |
Public Member Functions inherited from IMP::PairScore | |
| PairScore (std::string name="PairScore %1%") | |
| virtual bool | check_indexes (Model *m, const ParticleIndexes &pis) const |
| Check the given particle indexes for necessary attributes. More... | |
| Restraints | create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
| virtual double | evaluate_if_good_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const |
| Compute the score and the derivative if needed, only if "good". More... | |
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::PairScore | |
| typedef ParticlePair | Argument |
| typedef ParticleIndexPair | IndexArgument |
| typedef PairModifier | Modifier |
| typedef const ParticlePair & | PassArgument |
| typedef const ParticleIndexPair & | PassIndexArgument |
Protected Member Functions inherited from IMP::PairScore | |
| virtual Restraints | do_create_current_decomposition (Model *m, const ParticleIndexPair &vt) const |
| Override this to return your own decomposition. More... | |
Protected Member Functions inherited from IMP::Object | |
| Object (std::string name) | |
| Construct an object with the given name. More... | |
| virtual void | do_destroy () |
| IMP::core::TypedPairScore::TypedPairScore | ( | IntKey | typekey, |
| bool | allow_invalid_types = true |
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| ) |
Constructor.
| [in] | typekey | The IntKey used to denote the type of each particle. |
| [in] | allow_invalid_types | Desired behavior for particle pairs that have types not covered by set_pair_score(). If true, the score returned for these pairs is zero. If false, evaluate() raises a ValueException. |
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overridevirtual |
Overload this method to specify the inputs.
Implements IMP::ParticleInputs.
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overridevirtual |
Compute the score and the derivative if needed over a set, only if "good". This functions similarly to evaluate_indexes(), but may terminate the computation early if the total score is higher than max.
Reimplemented from IMP::PairScore.
Definition at line 73 of file TypedPairScore.h.
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overridevirtual |
Compute the score and the derivative if needed.
| m | the model of vt |
| vt | the index in m of an object of type ParticlePair |
| da | a DerivativeAccumulator that weights computed derivatives. If nullptr, derivatives will not be computed. |
Implements IMP::PairScore.
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finaloverridevirtual |
Compute the score and the derivative if needed over a set.
| m | the model of o |
| o | objects of type ParticlePair, specified by index |
| da | a derivative accumulator that weights computed derivatives. If nullptr, derivatives will not be computed. |
| lower_bound | index of first item in o to evaluate |
| upper_bound | index one past last item in o to evaluate |
| all_indexes_checked | if true, all of the passed indexes have already been checked by check_indexes() for needed particle attributes, so a faster implementation (that doesn't check them again) can be used if available. |
Reimplemented from IMP::PairScore.
Definition at line 73 of file TypedPairScore.h.
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finaloverridevirtual |
Compute the change in score and the derivative if needed over a set.
The score for each o[indexes[x]] is updated in score[indexes[x]] and the total difference between the old and new score values (over the set) is returned.
Reimplemented from IMP::PairScore.
Definition at line 73 of file TypedPairScore.h.
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finaloverridevirtual |
Compute the score and the derivative if needed over a set.
Like regular evaluate_indexes(), but the score for each o[x] is also returned as score[x].
Reimplemented from IMP::PairScore.
Definition at line 73 of file TypedPairScore.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 74 of file TypedPairScore.h.
Set the PairScore to delegate to for a given pair of particle types.
| [in] | ps | PairScore to use at evaluate time. |
| [in] | atype | First particle type. |
| [in] | btype | Second particle type. |
Definition at line 62 of file TypedPairScore.h.
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virtual |
Set the particle's type.
At evaluate time, if a given particle does not have the typekey attribute, this method is called. Here it does nothing, but it could be overridden in a subclass to automatically set the type of a particle, e.g. from other particle attributes such as an atom or residue name.
Definition at line 55 of file TypedPairScore.h.