IMP::atom::BondSingletonScore Class Reference

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Detailed Description

Score the bond based on a UnaryFunction,.

The score is based on the difference between the stored length and the actual length and scaled by the stiffness. That is stiffness * (distance-bond_length)

See also:

Bond

Bonded

Examples: charmm forcefield verbose, load protein restrain bonds

Inheritance diagram for IMP::atom::BondSingletonScore:

List of all members.

Public Member Functions
	BondSingletonScore (UnaryFunction *f)
	Use f to penalize deviations in length.
UnaryFunction *	get_unary_function () const
Public Member Functions inherited from IMP::SingletonScore
	SingletonScore (std::string name="SingletonScore %1%")
Restraints	create_current_decomposition (Particle *vt) const
virtual double	evaluate (Particle *vt, DerivativeAccumulator *da) const =0
	Compute the score and the derivative if needed.
virtual double	evaluate (const ParticlesTemp &o, DerivativeAccumulator *da) const
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) 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) const
virtual ContainersTemp	get_input_containers (Particle *p) const =0
virtual ParticlesTemp	get_input_particles (Particle *p) const =0
Public Member Functions inherited from IMP::base::Object
std::size_t	__hash__ () const
virtual std::string	get_type_name () const =0
	Return a string identifying the type of the object.
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.
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)

Static Public Member Functions
static BondSingletonScore *	get_from (IMP::base::Object *o)

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

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Constructor & Destructor Documentation

IMP::atom::BondSingletonScore::BondSingletonScore

(

UnaryFunction *

f

)

Use f to penalize deviations in length.

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

• BondSingletonScore.h