MMFF94Torsion Class Reference
[MMFF94 Force Field.]

MMFF94 bond stretch component. More...

#include <MMFF94Torsion.h>

Inheritance diagram for MMFF94Torsion:

List of all members.

Public Member Functions
Constructors and Destructors
	MMFF94Torsion ()
	Default constructor.
	MMFF94Torsion (ForceField &force_field)
	Constructor.
	MMFF94Torsion (const MMFF94Torsion &MMFF94_stretch)
	Copy constructor.
virtual	~MMFF94Torsion ()
	Destructor.
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
Accessors
virtual double	updateEnergy ()
	Calculates and returns the component's energy.
virtual void	updateForces ()
	Calculates and returns the component's forces.
Position	getTorsionType (const vector< Atom * > &atoms) const
const vector< Torsion > &	getTorsions () const
Protected Member Functions
void	AddDV3_ (Vector3 &f3, const TVector3< double > d3)
double	getU_ (Position e)
double	getV_ (Position e)
bool	calculateHeuristic_ (const Atom &aj, const Atom &ak, double &v1, double &v2, double &v3)
Protected Attributes
vector< Torsion >	torsions_
MMFF94TorsionParameters	parameters_

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Detailed Description

MMFF94 bond stretch component.

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Constructor & Destructor Documentation

MMFF94Torsion::MMFF94Torsion (   )

Default constructor.

MMFF94Torsion::MMFF94Torsion (  ForceField &  force_field  )

Constructor.

virtual MMFF94Torsion::~MMFF94Torsion (   )  [virtual]

Destructor.

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Member Function Documentation

virtual bool MMFF94Torsion::setup (   )  throw (Exception::TooManyErrors) [virtual]

Setup method. Reimplemented from ForceFieldComponent.

virtual double MMFF94Torsion::updateEnergy (   )  [virtual]

Calculates and returns the component's energy. Reimplemented from ForceFieldComponent.

virtual void MMFF94Torsion::updateForces (   )  [virtual]

Calculates and returns the component's forces. Reimplemented from ForceFieldComponent.