BALL  1.4.1
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BALL::CharmmTorsion Class Reference

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

Inheritance diagram for BALL::CharmmTorsion:
BALL::ForceFieldComponent

Classes

struct  SingleCharmmTorsion

Public Member Functions

Constructors and Destructors
 CharmmTorsion ()
 CharmmTorsion (ForceField &force_field)
 CharmmTorsion (const CharmmTorsion &charmm_stretch)
virtual ~CharmmTorsion ()
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 ()
ForceFieldgetForceField () 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< SingleCharmmTorsiontorsion_
CosineTorsion torsion_parameters_
ResidueTorsions residue_torsions_
bool use_residue_torsion_list_

Additional Inherited Members

- Protected Attributes inherited from BALL::ForceFieldComponent
ForceFieldforce_field_
double energy_

Detailed Description

CHARMM torsion component

Definition at line 36 of file charmmTorsion.h.

Constructor & Destructor Documentation

BALL::CharmmTorsion::CharmmTorsion ( )

Default constructor.

BALL::CharmmTorsion::CharmmTorsion ( ForceField force_field)

Constructor.

BALL::CharmmTorsion::CharmmTorsion ( const CharmmTorsion charmm_stretch)

Copy constructor

virtual BALL::CharmmTorsion::~CharmmTorsion ( )
virtual

Destructor.

Member Function Documentation

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

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::CharmmTorsion::updateEnergy ( )
virtual

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::CharmmTorsion::updateForces ( )
virtual

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

Member Data Documentation

ResidueTorsions BALL::CharmmTorsion::residue_torsions_
private

Definition at line 149 of file charmmTorsion.h.

vector<SingleCharmmTorsion> BALL::CharmmTorsion::torsion_
private

Definition at line 141 of file charmmTorsion.h.

CosineTorsion BALL::CharmmTorsion::torsion_parameters_
private

Definition at line 145 of file charmmTorsion.h.

bool BALL::CharmmTorsion::use_residue_torsion_list_
private

Definition at line 153 of file charmmTorsion.h.