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

#include <AngleBend.h>

Inheritance diagram for ForceFields::UFF::AngleBendContrib:

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 override
	returns our contribution to the energy of a position

void	getGrad (double pos, double grad) const override
	calculates our contribution to the gradients of a position

AngleBendContrib *	copy () const override
	return a copy

Public Member Functions inherited from ForceFields::ForceFieldContrib
	ForceFieldContrib ()

	ForceFieldContrib (ForceFields::ForceField *owner)

virtual	~ForceFieldContrib ()

Additional Inherited Members
Protected Attributes inherited from ForceFields::ForceFieldContrib
ForceField *	dp_forceField {nullptr}
	our owning ForceField

Detailed Description

The angle-bend term for the Universal Force Field.

Definition at line 22 of file UFF/AngleBend.h.

Constructor & Destructor Documentation

ForceFields::UFF::AngleBendContrib::AngleBendContrib ( )

inline

Definition at line 24 of file UFF/AngleBend.h.

Referenced by copy().

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` 1: linear coordination 3: trigonal planar coordination 4: square planar or octahedral coordination