BALL::CharmmTorsion Class Reference
[CHARMM Force Field.]

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

Inheritance diagram for BALL::CharmmTorsion:

[legend]

List of all members.

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 ()
Private Attributes
vector< SingleCharmmTorsion >	torsion_
CosineTorsion	torsion_parameters_
ResidueTorsions	residue_torsions_
bool	use_residue_torsion_list_

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Detailed Description

CHARMM torsion component

Definition at line 36 of file charmmTorsion.h.

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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.

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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.

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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.