IMP
2.2.0
The Integrative Modeling Platform
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Score the improper dihedral based on a UnaryFunction,. More...
#include <IMP/atom/ImproperSingletonScore.h>
Public Member Functions | |
ImproperSingletonScore (UnaryFunction *f) | |
Use f to penalize deviations in angle. | |
virtual kernel::ModelObjectsTemp | do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const |
double | evaluate_if_good_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (kernel::Model *m, kernel::ParticleIndex p, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. | |
double | evaluate_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
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. | |
Public Member Functions inherited from IMP::kernel::SingletonScore | |
SingletonScore (std::string name="SingletonScore %1%") | |
Restraints | create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
virtual double | evaluate (kernel::Particle *vt, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
virtual double | evaluate_if_good_index (kernel::Model *m, kernel::ParticleIndex vt, DerivativeAccumulator *da, double max) const |
Compute the score and the derivative if needed. | |
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 () |
virtual void | do_destroy () |
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::SingletonScore | |
typedef kernel::Particle * | Argument |
typedef kernel::ParticleIndex | IndexArgument |
typedef SingletonModifier | Modifier |
typedef kernel::Particle * | PassArgument |
typedef kernel::ParticleIndex | PassIndexArgument |
Protected Member Functions inherited from IMP::kernel::SingletonScore | |
virtual Restraints | do_create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
Protected Member Functions inherited from IMP::base::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
This scores the improper dihedral using information stored in its Dihedral decorator. The score is based on the difference between the stored ideal improper angle and the actual angle and scaled by the stiffness. That is stiffness * (improper_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 31 of file ImproperSingletonScore.h.
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virtual |
Overload this method to specify the inputs.
Reimplemented from IMP::kernel::ParticleInputs.
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virtual |
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 41 of file ImproperSingletonScore.h.
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virtual |
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 41 of file ImproperSingletonScore.h.