IMP Reference Guide
2.6.1
The Integrative Modeling Platform
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Score the angle based on a UnaryFunction,. More...
#include <IMP/atom/AngleSingletonScore.h>
Score the angle based on a UnaryFunction,.
This scores the angle using information stored in its Angle decorator. The score is based on the difference between the stored ideal angle and the actual angle and scaled by the stiffness. That is stiffness * (angle-ideal_value). The difference is in radians between -pi and +pi; it is the shortest distance from one angle to the other.
Definition at line 30 of file AngleSingletonScore.h.
Public Member Functions | |
AngleSingletonScore (UnaryFunction *f) | |
Use f to penalize deviations in angle. More... | |
virtual ModelObjectsTemp | do_get_inputs (Model *m, const ParticleIndexes &pis) const |
double | evaluate_if_good_indexes (Model *m, const ParticleIndexes &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (Model *m, ParticleIndex p, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
double | evaluate_indexes (Model *m, const ParticleIndexes &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::VersionInfo | get_version_info () const |
Get information about the module and version of the object. More... | |
Public Member Functions inherited from IMP::SingletonScore | |
SingletonScore (std::string name="SingletonScore %1%") | |
Restraints | create_current_decomposition (Model *m, ParticleIndex vt) const |
Decompose this pair score acting on the pair into a set of restraints. More... | |
virtual double | evaluate_if_good_index (Model *m, ParticleIndex 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 |
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::SingletonScore | |
typedef Particle * | Argument |
typedef ParticleIndex | IndexArgument |
typedef SingletonModifier | Modifier |
typedef Particle * | PassArgument |
typedef ParticleIndex | PassIndexArgument |
Protected Member Functions inherited from IMP::SingletonScore | |
virtual Restraints | do_create_current_decomposition (Model *m, ParticleIndex vt) const |
Overide 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::atom::AngleSingletonScore::AngleSingletonScore | ( | UnaryFunction * | f | ) |
Use f to penalize deviations in angle.
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Overload this method to specify the inputs.
Implements IMP::ParticleInputs.
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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::SingletonScore.
Definition at line 40 of file AngleSingletonScore.h.
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Compute the score and the derivative if needed.
m | the model of vt |
vt | the index in m of an object of type Particle |
da | a DerivativeAccumulator that weights computed derivatives. If nullptr, derivatives will not be computed. |
Implements IMP::SingletonScore.
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Compute the score and the derivative if needed over a set.
m | the model of o |
o | objects of type Particle, 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 of last item in o to evaluate |
Reimplemented from IMP::SingletonScore.
Definition at line 40 of file AngleSingletonScore.h.
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Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 41 of file AngleSingletonScore.h.