IMP  2.0.0
The Integrative Modeling Platform
IMP::atom::ImproperSingletonScore Class Reference

Score the improper dihedral based on a UnaryFunction,. More...

#include <IMP/atom/ImproperSingletonScore.h>

+ Inheritance diagram for IMP::atom::ImproperSingletonScore:

Public Member Functions

 ImproperSingletonScore (UnaryFunction *f)
 Use f to penalize deviations in angle.
 
virtual void do_show (std::ostream &out) const
 
- Public Member Functions inherited from IMP::kernel::SingletonScore
 SingletonScore (std::string name="SingletonScore %1%")
 
Restraints create_current_decomposition (Model *m, ParticleIndex vt) const
 
virtual double evaluate (Particle *vt, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_if_good_index (Model *m, ParticleIndex vt, DerivativeAccumulator *da, double max) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_if_good_indexes (Model *m, const ParticleIndexes &o, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual double evaluate_index (Model *m, ParticleIndex vt, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_indexes (Model *m, const ParticleIndexes &o, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const
 
ContainersTemp get_input_containers (Particle *p) const
 
ParticlesTemp get_input_particles (Particle *p) const
 
ModelObjectsTemp get_inputs (Model *m, const ParticleIndexes &pis) const
 
- Public Member Functions inherited from IMP::base::Object
virtual void clear_caches ()
 
virtual IMP::base::VersionInfo get_version_info () const =0
 Get information about the module and version of the object.
 
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)
 

Related Functions

(Note that these are not member functions.)

typedef IMP::base::Vector
< IMP::base::WeakPointer
< ImproperSingletonScore > > 
ImproperSingletonScoresTemp
 

Additional Inherited Members

- Public Types inherited from IMP::kernel::SingletonScore
typedef ParticleArgument
 
typedef ParticleIndex IndexArgument
 
typedef SingletonModifier Modifier
 
typedef ParticlePassArgument
 
typedef ParticleIndex PassIndexArgument
 
- Protected Member Functions inherited from IMP::kernel::SingletonScore
virtual Restraints do_create_current_decomposition (Model *m, ParticleIndex vt) const
 
virtual ModelObjectsTemp do_get_inputs (Model *m, const ParticleIndexes &pis) const =0
 

Detailed Description

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.

Note
The multiplicity of the the Dihedral is not used.
See Also
CHARMMTopology::add_impropers(), Dihedral.

Definition at line 31 of file ImproperSingletonScore.h.

Friends And Related Function Documentation

Pass a set of objects.

Definition at line 40 of file ImproperSingletonScore.h.


The documentation for this class was generated from the following file: