BALL  1.4.1
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Classes | Private Attributes
BALL::CharmmTorsion Class Reference

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

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

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< SingleCharmmTorsiontorsion_
CosineTorsion torsion_parameters_
ResidueTorsions residue_torsions_
bool use_residue_torsion_list_

Detailed Description

CHARMM torsion component

Definition at line 36 of file charmmTorsion.h.


Constructor & Destructor Documentation

Default constructor.

Constructor.

Copy constructor

virtual BALL::CharmmTorsion::~CharmmTorsion ( ) [virtual]

Destructor.


Member Function Documentation

Setup method.

Reimplemented from BALL::ForceFieldComponent.

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

Definition at line 149 of file charmmTorsion.h.

Definition at line 141 of file charmmTorsion.h.

Definition at line 145 of file charmmTorsion.h.

Definition at line 153 of file charmmTorsion.h.

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