IMP
2.4.0
The Integrative Modeling Platform
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Apply a function to the distance between two particles after transforming the first. More...
#include <IMP/core/TransformedDistancePairScore.h>
Apply a function to the distance between two particles after transforming the first.
Apply a transform to the second particle and then apply the unary function to the distance between the transformed particle and the second. This can be used to implement symmetry restraints.
Definition at line 30 of file TransformedDistancePairScore.h.
Public Member Functions | |
TransformedDistancePairScore (UnaryFunction *f, const algebra::Transformation3D &transformation) | |
virtual kernel::ModelObjectsTemp | do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const |
double | evaluate_if_good_indexes (kernel::Model *m, const kernel::ParticleIndexPairs &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (kernel::Model *m, const kernel::ParticleIndexPair &p, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
double | evaluate_indexes (kernel::Model *m, const kernel::ParticleIndexPairs &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
Compute the score and the derivative if needed over a set. More... | |
virtual std::string | get_type_name () const |
virtual ::IMP::base::VersionInfo | get_version_info () const |
Get information about the module and version of the object. More... | |
void | set_transformation (const algebra::Transformation3D &rot) |
Public Member Functions inherited from IMP::kernel::PairScore | |
PairScore (std::string name="PairScore %1%") | |
Restraints | create_current_decomposition (kernel::Model *m, const kernel::ParticleIndexPair &vt) const |
virtual double | evaluate (const kernel::ParticlePair &vt, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
virtual double | evaluate_if_good_index (kernel::Model *m, const kernel::ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const |
Compute the score and the derivative if needed. More... | |
Public Member Functions inherited from IMP::kernel::ParticleInputs | |
virtual ContainersTemp | get_input_containers (Particle *p) const |
virtual ParticlesTemp | get_input_particles (Particle *p) const |
ModelObjectsTemp | get_inputs (kernel::Model *m, const ParticleIndexes &pis) const |
Public Member Functions inherited from IMP::base::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::kernel::PairScore | |
typedef kernel::ParticlePair | Argument |
typedef kernel::ParticleIndexPair | IndexArgument |
typedef PairModifier | Modifier |
typedef const kernel::ParticlePair & | PassArgument |
typedef const kernel::ParticleIndexPair & | PassIndexArgument |
Protected Member Functions inherited from IMP::kernel::PairScore | |
virtual Restraints | do_create_current_decomposition (kernel::Model *m, const kernel::ParticleIndexPair &vt) const |
Protected Member Functions inherited from IMP::base::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
virtual void | do_destroy () |
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Overload this method to specify the inputs.
Reimplemented from IMP::kernel::ParticleInputs.
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Compute the score and the derivative if needed as in evaluate_index(). but may terminate the computation early if the total score is higher than max.
Implementations for these are provided by the IMP_PAIR_SCORE() macro.
Reimplemented from IMP::kernel::PairScore.
Definition at line 46 of file TransformedDistancePairScore.h.
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Compute the score and the derivative if needed.
evaluate the score and the derivative if needed over vt
m | the model of vt |
vt | the index in m of an object of type ParticlePair |
da | a derivative accumulator that reweighting computed derivatives. If nullptr, derivatives will not be computed |
Reimplemented from IMP::kernel::PairScore.
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Compute the score and the derivative if needed over a set.
evaluate the score and the derivative if needed over a set of objects in o
m | the model of o |
o | objects of type ParticlePair, specified by index |
da | a derivative accumulator that reweighting computed derivatives. If nullptr, derivatives will not be computed |
lower_bound | index of first item in o to evaluate |
upper_bound | index of last item in o to evaluate |
Reimplemented from IMP::kernel::PairScore.
Definition at line 46 of file TransformedDistancePairScore.h.
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Get information about the module and version of the object.
Reimplemented from IMP::base::Object.
Definition at line 47 of file TransformedDistancePairScore.h.
void IMP::core::TransformedDistancePairScore::set_transformation | ( | const algebra::Transformation3D & | rot | ) |
Set the transformation object.