ForceFields::MMFF::OopBendContrib Class Reference

the out-of-plane term for MMFF More...

#include <OopBend.h>

Inheritance diagram for ForceFields::MMFF::OopBendContrib:

Public Member Functions
	OopBendContrib ()
	OopBendContrib (ForceField *owner)
	Constructor.
void	addTerm (unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFOop *mmffOopParams)
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
OopBendContrib *	copy () const override
	return a copy
void	getSingleGrad (double *pos, double *grad, unsigned int termIdx) const
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 out-of-plane term for MMFF

Definition at line 21 of file OopBend.h.

Constructor & Destructor Documentation

OopBendContrib() [1/2]

ForceFields::MMFF::OopBendContrib::OopBendContrib ( )

inline

Definition at line 23 of file OopBend.h.

OopBendContrib() [2/2]

ForceFields::MMFF::OopBendContrib::OopBendContrib

(

ForceField *

owner

)

Constructor.

Member Function Documentation

addTerm()

void ForceFields::MMFF::OopBendContrib::addTerm	(	unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		const MMFFOop *	mmffOopParams
	)

Adds an out-of-plane term to the force field contrib.

The Wilson angle is between the vector formed by atom2-atom4 and the angle formed by atom1-atom2-atom3

Parameters

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

copy()

OopBendContrib * ForceFields::MMFF::OopBendContrib::copy ( ) const

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 42 of file OopBend.h.

getEnergy()

double ForceFields::MMFF::OopBendContrib::getEnergy ( double *  pos ) const

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::OopBendContrib::getGrad ( double *  pos, double *  grad  ) const

overridevirtual

calculates our contribution to the gradients of a position

Implements ForceFields::ForceFieldContrib.

getSingleGrad()

void ForceFields::MMFF::OopBendContrib::getSingleGrad	(	double *	pos,
		double *	grad,
		unsigned int	termIdx
	)		const

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

• OopBend.h