BALL::MMFF94Torsion Class Reference
[MMFF94 Force Field.]

#include <BALL/MOLMEC/MMFF94/MMFF94Torsion.h>

Inheritance diagram for BALL::MMFF94Torsion:

[legend]

List of all members.

Classes
struct	Torsion
	see MMFFTOR.PAR More...
Public Member Functions
Constructors and Destructors
	MMFF94Torsion ()
	MMFF94Torsion (ForceField &force_field)
	MMFF94Torsion (const MMFF94Torsion &MMFF94_stretch)
virtual	~MMFF94Torsion ()
Setup Methods
virtual bool	setup () throw (Exception::TooManyErrors)
Accessors
virtual double	updateEnergy ()
virtual void	updateForces ()
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_

---

Detailed Description

MMFF94 bond stretch component

Definition at line 27 of file MMFF94Torsion.h.

---

Constructor & Destructor Documentation

BALL::MMFF94Torsion::MMFF94Torsion

(

)

Default constructor.

BALL::MMFF94Torsion::MMFF94Torsion

(

ForceField &

force_field

)

Constructor.

BALL::MMFF94Torsion::MMFF94Torsion

(

const MMFF94Torsion &

MMFF94_stretch

)

Copy constructor

virtual BALL::MMFF94Torsion::~MMFF94Torsion

(

)

[virtual]

Destructor.

---

Member Function Documentation

void BALL::MMFF94Torsion::AddDV3_	(	Vector3 &	f3,
		const TVector3< double >	d3
	)			[inline, protected]

bool BALL::MMFF94Torsion::calculateHeuristic_	(	const Atom &	aj,
		const Atom &	ak,
		double &	v1,
		double &	v2,
		double &	v3
	)			[protected]

const vector<Torsion>& BALL::MMFF94Torsion::getTorsions

(

)

const [inline]

Definition at line 106 of file MMFF94Torsion.h.

Position BALL::MMFF94Torsion::getTorsionType

(

const vector< Atom * > &

atoms

)

const

double BALL::MMFF94Torsion::getU_

(

Position

e

)

[protected]

double BALL::MMFF94Torsion::getV_

(

Position

e

)

[protected]

virtual bool BALL::MMFF94Torsion::setup

(

)

throw (Exception::TooManyErrors) [virtual]

Setup method.

Reimplemented from BALL::ForceFieldComponent.

virtual double BALL::MMFF94Torsion::updateEnergy

(

)

[virtual]

Calculates and returns the component's energy.

Reimplemented from BALL::ForceFieldComponent.

virtual void BALL::MMFF94Torsion::updateForces

(

)

[virtual]

Calculates and returns the component's forces.

Reimplemented from BALL::ForceFieldComponent.

---

Member Data Documentation

MMFF94TorsionParameters BALL::MMFF94Torsion::parameters_ [protected]

Definition at line 120 of file MMFF94Torsion.h.

vector<Torsion> BALL::MMFF94Torsion::torsions_ [protected]

Definition at line 119 of file MMFF94Torsion.h.