IMP Reference Guide
2.22.0
The Integrative Modeling Platform
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A harmonic upper bound on the diameter of the span of two spheres. More...
#include <IMP/core/SphereDistancePairScore.h>
A harmonic upper bound on the diameter of the span of two spheres.
This restraint restraints how far the furthest points of two spheres are from one another.
Definition at line 69 of file SphereDistancePairScore.h.
Public Member Functions | |
HarmonicUpperBoundSphereDiameterPairScore (double d0, double k) | |
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 |
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) 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... | |
double | get_rest_length () const |
double | get_stiffness () const |
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.
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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 81 of file SphereDistancePairScore.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 81 of file SphereDistancePairScore.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 81 of file SphereDistancePairScore.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 81 of file SphereDistancePairScore.h.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 82 of file SphereDistancePairScore.h.