Score the dihedral angle. More...

#include <IMP/atom/DihedralSingletonScore.h>

Inheritance diagram for IMP::atom::DihedralSingletonScore:

Public Member Functions
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 < DihedralSingletonScore > >	DihedralSingletonScoresTemp

Related Functions inherited from IMP::kernel::SingletonScore
typedef IMP::base::Vector < IMP::base::WeakPointer < SingletonScore > >	SingletonScoresTemp

Related Functions inherited from IMP::base::Object
typedef IMP::base::Vector < IMP::base::WeakPointer < Object > >	ObjectsTemp

Additional Inherited Members
Public Types inherited from IMP::kernel::SingletonScore
typedef Particle *	Argument

typedef ParticleIndex	IndexArgument

typedef SingletonModifier	Modifier

typedef Particle *	PassArgument

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 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.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< DihedralSingletonScore > > DihedralSingletonScoresTemp

Definition at line 37 of file DihedralSingletonScore.h.

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

DihedralSingletonScore.h

Public Member Functions

Related Functions

Additional Inherited Members

Detailed Description

Friends And Related Function Documentation