ForceFields::UFF::AngleBendContrib Class Reference

The angle-bend term for the Universal Force Field. More...

#include <AngleBend.h>

Inheritance diagram for ForceFields::UFF::AngleBendContrib:

List of all members.

Public Member Functions
	AngleBendContrib ()
	AngleBendContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, double bondOrder12, double bondOrder23, const AtomicParams *at1Params, const AtomicParams *at2Params, const AtomicParams *at3Params, unsigned int order=0)
	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 angle-bend term for the Universal Force Field.

Definition at line 17 of file AngleBend.h.

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Constructor & Destructor Documentation

ForceFields::UFF::AngleBendContrib::AngleBendContrib

(

)

[inline]

Definition at line 19 of file AngleBend.h.

ForceFields::UFF::AngleBendContrib::AngleBendContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		double	bondOrder12,
		double	bondOrder23,
		const AtomicParams *	at1Params,
		const AtomicParams *	at2Params,
		const AtomicParams *	at3Params,
		unsigned int	order = 0
	)

Constructor.

The angle is between atom1 - atom2 - atom3

Parameters:

	owner	pointer to the owning ForceField
	idx1	index of atom1 in the ForceField's positions
	idx2	index of atom2 in the ForceField's positions
	idx3	index of atom3 in the ForceField's positions
	bondOrder12	order of the bond between atoms 1 and 2 (as a double)
	bondOrder23	order of the bond between atoms 2 and 3 (as a double)
	at1Params	pointer to the parameters for atom 1
	at2Params	pointer to the parameters for atom 2
	at3Params	pointer to the parameters for atom 3
	order	(optional) the order of the angle term, this is for special cases and should adopt values: 0: not a special case, use the theta0 value from at2Params 2: linear coordination 3: trigonal planar coordination 4: square planar or tetrahedral coordination

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Member Function Documentation

double ForceFields::UFF::AngleBendContrib::getEnergy

(

double *

pos

)

const [virtual]

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

void ForceFields::UFF::AngleBendContrib::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:

• AngleBend.h

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