MMFF94StretchBend Class Reference
[MMFF94 Force Field.]

MMFF94 bond stretch component. More...

#include <MMFF94StretchBend.h>

Inheritance diagram for MMFF94StretchBend:

List of all members.

Public Member Functions
	MMFF94StretchBend ()
	Default constructor.
	MMFF94StretchBend (ForceField &force_field)
	Constructor.
	MMFF94StretchBend (const MMFF94StretchBend &to_copy)
	Copy constructor.
virtual	~MMFF94StretchBend ()
	Destructor.
virtual bool	setup () throw (Exception::TooManyErrors)
	Setup method.
virtual double	updateEnergy ()
	Calculates and returns the component's energy.
virtual double	updateBendEnergy ()
virtual double	updateStretchEnergy ()
virtual double	updateStretchBendEnergy ()
double	getStretchEnergy () const
double	getBendEnergy () const
double	getStretchBendEnergy () const
virtual void	updateForces ()
	Calculates and returns the component's forces.
virtual void	updateBendForces ()
virtual void	updateStretchForces ()
virtual void	updateStretchBendForces ()
const vector< Bend > &	getBends () const
const vector< Stretch > &	getStretches () const
const vector< StretchBend > &	getStretchBends () const
Index	calculateSBTIJK (Position angle_type, bool bond_type1, bool bond_type2)
Position	getBendType (const Bond &bond1, const Bond &bond2, Atom &atom1, Atom &atom2, Atom &atom3) const
double	calculateBendEmpericalReferenceAngle (Atom &atom1, Atom &atom2, Atom &atom3) const
	Bend emperical reference angle.
double	calculateBendEmpericalForceConstant (Atom &atom1, Atom &atom2, Atom &atom3, double angle_0) const
	Bend emperical force constant.
double	calculateStretchR0 (const Bond &bond)
	Calculate the radius value per Schomaker-Stevenson Rule.
double	calculateStretchConstant (const Bond &bond, double r0)

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Detailed Description

MMFF94 bond stretch component.

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Constructor & Destructor Documentation

MMFF94StretchBend::MMFF94StretchBend (   )

Default constructor.

MMFF94StretchBend::MMFF94StretchBend (  ForceField &  force_field  )

Constructor.

virtual MMFF94StretchBend::~MMFF94StretchBend (   )  [virtual]

Destructor.

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Member Function Documentation

virtual bool MMFF94StretchBend::setup (   )  throw (Exception::TooManyErrors) [virtual]

Setup method. Reimplemented from ForceFieldComponent.