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 () throw (Exception::TooManyErrors)
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
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 () throw (Exception::TooManyErrors)

Private Attributes
vector < QuadraticImproperTorsion::Data >	impropers_
QuadraticImproperTorsion	improper_parameters_
ResidueTorsions	improper_atoms_

Additional Inherited Members
Protected Attributes inherited from BALL::ForceFieldComponent
ForceField *	force_field_
double	energy_

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 ( - )^2 $ where $k$ and $$ 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

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

)

Default constructor.

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

ForceField &

force_field

)

Constructor.

BALL::CharmmImproperTorsion::CharmmImproperTorsion

(

const CharmmImproperTorsion &

charmm_stretch

)

Copy constructor

virtual BALL::CharmmImproperTorsion::~CharmmImproperTorsion ( )

virtual

Destructor.

Member Function Documentation

virtual bool BALL::CharmmImproperTorsion::setup ( ) throw (Exception::TooManyErrors)

virtual

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::CharmmImproperTorsion::updateEnergy ( )

virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmImproperTorsion::updateForces ( )

virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

ResidueTorsions BALL::CharmmImproperTorsion::improper_atoms_

private

Definition at line 112 of file charmmImproperTorsion.h.

QuadraticImproperTorsion BALL::CharmmImproperTorsion::improper_parameters_

private

Definition at line 110 of file charmmImproperTorsion.h.

vector<QuadraticImproperTorsion::Data> BALL::CharmmImproperTorsion::impropers_

private

Definition at line 108 of file charmmImproperTorsion.h.