ForceFields::UFF::InversionContrib Class Reference

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)
	Constructor. More...
double	getEnergy (double *pos) const
	returns our contribution to the energy of a position More...
void	getGrad (double *pos, double *grad) const
	calculates our contribution to the gradients of a position More...
virtual InversionContrib *	copy () const
	return a copy More...
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
	our owning ForceField More...

Detailed Description

The inversion term for the Universal Force Field.

Definition at line 23 of file Inversion.h.

Constructor & Destructor Documentation

InversionContrib() [1/2]

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

inline

Definition at line 25 of file Inversion.h.

References getEnergy(), and getGrad().

Referenced by copy().

InversionContrib() [2/2]

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

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

Member Function Documentation

copy()

virtual InversionContrib* ForceFields::UFF::InversionContrib::copy ( ) const

inlinevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 45 of file Inversion.h.

References ForceFields::UFF::Utils::calcInversionCoefficientsAndForceConstant(), ForceFields::UFF::Utils::calculateCosY(), and InversionContrib().

getEnergy()

double ForceFields::UFF::InversionContrib::getEnergy ( double *  pos ) const

virtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

Referenced by InversionContrib().

getGrad()

void ForceFields::UFF::InversionContrib::getGrad ( double *  pos, double *  grad  ) const

virtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

Referenced by InversionContrib().

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

• Inversion.h