IMP::atom::DihedralSingletonScore Class Reference

Score the dihedral angle. More...

#include <IMP/atom/DihedralSingletonScore.h>

Inheritance diagram for IMP::atom::DihedralSingletonScore:

Public Member Functions
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...

Detailed Description

This scores the dihedral using information stored in its Dihedral decorator. The form of the score is

\[ \frac{1}{2} s|s| (1.0 + \cos(\chi m - \chi_i)) \]

where \(s\) is the stiffness, \(m\) the multiplicity, \(\chi_i\) the ideal value of the dihedral, and \(\chi\) the actual value.

Note

This score matches the CHARMM definition, but may not match other forcefields. The stiffness can be negative, which corresponds to CHARMM forcefield entries with negative force constants.

See Also

CHARMMParameters::create_dihedrals(), Dihedral.

Definition at line 30 of file DihedralSingletonScore.h.

Member Function Documentation

virtual kernel::ModelObjectsTemp IMP::atom::DihedralSingletonScore::do_get_inputs ( kernel::Model *  m, const kernel::ParticleIndexes &  pis  ) const

virtual

Overload this method to specify the inputs.

Reimplemented from IMP::kernel::ParticleInputs.

double IMP::atom::DihedralSingletonScore::evaluate_if_good_indexes ( kernel::Model *  m, const kernel::ParticleIndexes &  o, DerivativeAccumulator *  da, double  max, unsigned int  lower_bound, unsigned int  upper_bound  ) const

virtual

Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.

Reimplemented from IMP::kernel::SingletonScore.

Definition at line 37 of file DihedralSingletonScore.h.

double IMP::atom::DihedralSingletonScore::evaluate_indexes ( kernel::Model *  m, const kernel::ParticleIndexes &  o, DerivativeAccumulator *  da, unsigned int  lower_bound, unsigned int  upper_bound  ) const

virtual

Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.

Reimplemented from IMP::kernel::SingletonScore.

Definition at line 37 of file DihedralSingletonScore.h.

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

• DihedralSingletonScore.h