ForceFields::UFF::BondStretchContrib Class Reference

The bond-stretch term for the Universal Force Field. More...

#include <BondStretch.h>

Inheritance diagram for ForceFields::UFF::BondStretchContrib:

List of all members.

Public Member Functions
	BondStretchContrib ()
	BondStretchContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double bondOrder, const AtomicParams *end1Params, const AtomicParams *end2Params)
	Constructor.
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position

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Detailed Description

The bond-stretch term for the Universal Force Field.

Definition at line 15 of file BondStretch.h.

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Constructor & Destructor Documentation

ForceFields::UFF::BondStretchContrib::BondStretchContrib

(

)

[inline]

Definition at line 17 of file BondStretch.h.

ForceFields::UFF::BondStretchContrib::BondStretchContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		double	bondOrder,
		const AtomicParams *	end1Params,
		const AtomicParams *	end2Params
	)

Constructor.

Parameters:

	owner	pointer to the owning ForceField
	idx1	index of end1 in the ForceField's positions
	idx2	index of end2 in the ForceField's positions
	bondOrder	order of the bond (as a double)
	end1Params	pointer to the parameters for end1
	end2Params	pointer to the parameters for end2

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Member Function Documentation

double ForceFields::UFF::BondStretchContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::BondStretchContrib::getGrad	(	double *	pos,
		double *	grad
	)			const [virtual]

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

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The documentation for this class was generated from the following file:

• BondStretch.h