The inversion term for the Universal Force Field. More...

#include <Inversion.h>

Inheritance diagram for ForceFields::UFF::InversionContrib:

Public Member Functions
	InversionContrib ()

	InversionContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, int at2AtomicNum, bool isCBoundToO, double oobForceScalingFactor=1.0)
	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

InversionContrib *	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 inversion term for the Universal Force Field.

Definition at line 22 of file Inversion.h.

Constructor & Destructor Documentation

ForceFields::UFF::InversionContrib::InversionContrib ( )

inline

Definition at line 24 of file Inversion.h.

Referenced by copy().

ForceFields::UFF::InversionContrib::InversionContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		int	at2AtomicNum,
		bool	isCBoundToO,
		double	oobForceScalingFactor = 1.0 )

Constructor.

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
idx4	index of atom4 in the ForceField's positions
at2AtomicNum	atomic number for atom 2
isCBoundToO	boolean flag; true if atom 2 is sp2 carbon bound to sp2 oxygen