IMP Reference Guide
develop.36b5e40f34,2024/10/13
The Integrative Modeling Platform
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Score on the crossing angles between two helices. More...
#include <IMP/spb/RigidBodyPackingScore.h>
Score on the crossing angles between two helices.
Definition at line 20 of file RigidBodyPackingScore.h.
Public Member Functions | |
RigidBodyPackingScore (core::TableRefiner *tbr, Floats omb, Floats ome, Floats ddb, Floats dde, double kappa) | |
virtual IMP::ModelObjectsTemp | do_get_inputs (IMP::Model *m, const IMP::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 (IMP::Model *m, const IMP::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... | |
void | show (std::ostream &out=std::cout) const |
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 |
virtual VersionInfo | get_version_info () const |
Get information about the module and version of the object. More... | |
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) |
virtual std::string | get_type_name () const |
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 37 of file RigidBodyPackingScore.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 37 of file RigidBodyPackingScore.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 37 of file RigidBodyPackingScore.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 37 of file RigidBodyPackingScore.h.