IMP Reference Guide
2.20.2
The Integrative Modeling Platform
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Apply a UnaryFunction to the minimum transformed sphere-sphere distance. More...
#include <IMP/npc/MinimumSphereDistancePairScore.h>
Apply a UnaryFunction to the minimum transformed sphere-sphere distance.
This is like a SphereDistancePairScore in that it calculates the inter-surface distance between two XYZR Particles (spheres) and then scores it with a provided UnaryFunction. However, it also considers the distance between the two particles with the second particle transformed by each of the provided transformations. The transformation which results in the minimum interparticle distance (not necessarily the minimum score) is then used for scoring. This can be used for periodic boundaries or other symmetric systems.
Definition at line 31 of file MinimumSphereDistancePairScore.h.
Public Member Functions | |
MinimumSphereDistancePairScore (UnaryFunction *f, algebra::Transformation3Ds transforms) | |
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) const override |
virtual double | evaluate_index (Model *m, const ParticleIndexPair &pi, 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) 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) 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) 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... | |
Public Member Functions inherited from IMP::PairScore | |
PairScore (std::string name="PairScore %1%") | |
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 () |
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overridevirtual |
Overload this method to specify the inputs.
Implements IMP::ParticleInputs.
Definition at line 50 of file MinimumSphereDistancePairScore.h.
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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 54 of file MinimumSphereDistancePairScore.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 |
Reimplemented from IMP::PairScore.
Definition at line 54 of file MinimumSphereDistancePairScore.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 54 of file MinimumSphereDistancePairScore.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 54 of file MinimumSphereDistancePairScore.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 55 of file MinimumSphereDistancePairScore.h.