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, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFOop *mmffOopParams)
	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
OopBendContrib *	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 out-of-plane term for MMFF

Definition at line 24 of file OopBend.h.

Constructor & Destructor Documentation

OopBendContrib() [1/2]

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

inline

Definition at line 26 of file OopBend.h.

OopBendContrib() [2/2]

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

Constructor.

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

and the angle formed by atom1-atom2-atom3

\param owner       pointer to the owning ForceField
\param idx1        index of atom1 in the ForceField's positions
\param idx2        index of atom2 in the ForceField's positions
\param idx3        index of atom3 in the ForceField's positions
\param idx4        index of atom4 in the ForceField's positions

Member Function Documentation

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 43 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.

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

• OopBend.h