BALL::CharmmImproperTorsion Class Reference

#include <BALL/MOLMEC/CHARMM/charmmImproperTorsion.h>

Inheritance diagram for BALL::CharmmImproperTorsion:

Public Member Functions
Constructors and Destructors
	CharmmImproperTorsion ()
	CharmmImproperTorsion (ForceField &force_field)
	CharmmImproperTorsion (const CharmmImproperTorsion &charmm_stretch)
virtual	~CharmmImproperTorsion ()
Setup Methods
virtual bool	setup ()
Public Member Functions inherited from BALL::ForceFieldComponent
	ForceFieldComponent ()
	ForceFieldComponent (ForceField &force_field)
	ForceFieldComponent (const ForceFieldComponent &force_field_component)
virtual	~ForceFieldComponent ()
ForceField *	getForceField () const
void	setForceField (ForceField &force_field)
void	setName (const String &name)
String	getName () const
bool	isEnabled () const
void	setEnabled (bool state)
virtual double	getEnergy () const
virtual void	update ()
double	updateScore ()
Public Member Functions inherited from BALL::ScoringComponent
	ScoringComponent ()
	ScoringComponent (const ScoringComponent &sc)
	ScoringComponent (ScoringFunction &sf)
void	selectBaseFunction (String function)
virtual	~ScoringComponent ()
virtual void	clear ()
virtual void	setupLigand ()
ScoringFunction *	getScoringFunction () const
void	setScoringFunction (ScoringFunction &sf)
String	getName () const
void	setName (const String &name)
const String &	getTypeName ()
double	getRawScore () const
double	getScaledScore () const
virtual void	update (const vector< std::pair< Atom *, Atom * > > &pair_vector)
virtual void	setLigandIntraMolecular (bool b)
bool	isLigandIntraMolecular ()
bool	isGridable ()
bool	isAtomPairwise ()
void	setCoefficient (const double &coeff)
const double &	getCoefficient ()
void	setNormalizationParameters (double stddev, double mean)
void	getNormalizationParameters (double &stddev, double &mean)
bool	isEnabled ()
void	enable ()
void	disable ()

Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()

Additional Inherited Members
Protected Member Functions inherited from BALL::ScoringComponent
double	scaleScore (double score) const
ForceField *	force_field_
double	energy_
Protected Attributes inherited from BALL::ScoringComponent
bool	ligand_intra_molecular_
bool	gridable_
bool	atom_pairwise_
ScoringFunction *	scoring_function_
ScoringBaseFunction *	base_function_
double	score_
double	coefficient_
double	stddev_
double	mean_
bool	enabled_
String	type_name_

Detailed Description

Charmm improper torsion component. The CHARMM force field employs a harmonic out-of-plane potential for improper torsions. An imporper torsion is defined for four atoms A , B , C , and D where A is the central atom B , C , and D are bound to.

The out-of-plane-angle phi is defined as the angle between the planes defined by ABC and BCD . The improper torsion energy $E_{imp}$ is then defined as $ E_{imp} = k (\theta - \theta_0)^2 $ where $k$ and $\theta_0$ are constants read from the parameter section and depend on the atom types of A , B , C , and D .

Definition at line 45 of file charmmImproperTorsion.h.

Constructor & Destructor Documentation

CharmmImproperTorsion() [1/3]

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

)

Default constructor.

CharmmImproperTorsion() [2/3]

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

ForceField &

force_field

)

Constructor.

CharmmImproperTorsion() [3/3]

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

const CharmmImproperTorsion &

charmm_stretch

)

Copy constructor

~CharmmImproperTorsion()

virtual BALL::CharmmImproperTorsion::~CharmmImproperTorsion ( )

virtual

Destructor.

Member Function Documentation

setup()

virtual bool BALL::CharmmImproperTorsion::setup ( )

virtual

Setup method.

Exceptions

BALL::Exception::TooManyErrors

Reimplemented from BALL::ForceFieldComponent.

updateEnergy()

virtual double BALL::CharmmImproperTorsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

updateForces()

virtual void BALL::CharmmImproperTorsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.