ForceFields::MMFF::TorsionAngleContrib Class Reference

the torsion term for MMFF More...

#include <TorsionAngle.h>

Inheritance diagram for ForceFields::MMFF::TorsionAngleContrib:

Public Member Functions
	TorsionAngleContrib ()
	TorsionAngleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFTor *mmffTorParams)
	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
TorsionAngleContrib *	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 torsion term for MMFF

Definition at line 26 of file MMFF/TorsionAngle.h.

Constructor & Destructor Documentation

TorsionAngleContrib() [1/2]

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib ( )

inline

Definition at line 28 of file MMFF/TorsionAngle.h.

TorsionAngleContrib() [2/2]

ForceFields::MMFF::TorsionAngleContrib::TorsionAngleContrib	(	ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		const MMFFTor *	mmffTorParams )

Constructor.

The torsion is between atom1 - atom2 - atom3 - atom4 (i.e the angle between bond atom1-atom2 and bond atom3-atom4 while looking down bond 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
idx4	index of atom4 in the ForceField's positions
torsionType	MMFF type of the torsional bond between atoms 2 and 3

Member Function Documentation

copy()

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

inlineoverridevirtual

return a copy

Implements ForceFields::ForceFieldContrib.

Definition at line 47 of file MMFF/TorsionAngle.h.

getEnergy()

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

overridevirtual

returns our contribution to the energy of a position

Implements ForceFields::ForceFieldContrib.

getGrad()

void ForceFields::MMFF::TorsionAngleContrib::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:

• MMFF/TorsionAngle.h