the torsion term for multiplicity m = 1 - 6 More...

#include <TorsionAngleM6.h>

Inheritance diagram for ForceFields::CrystalFF::TorsionAngleContribM6:

Public Member Functions
	TorsionAngleContribM6 ()

	TorsionAngleContribM6 (ForceFields::ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, std::vector< double > V, std::vector< int > signs)
	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

TorsionAngleContribM6 *	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 multiplicity m = 1 - 6

Definition at line 31 of file TorsionAngleM6.h.

Constructor & Destructor Documentation

◆ TorsionAngleContribM6() [1/2]

ForceFields::CrystalFF::TorsionAngleContribM6::TorsionAngleContribM6 ( )

inline

Definition at line 34 of file TorsionAngleM6.h.

Referenced by copy().

◆ TorsionAngleContribM6() [2/2]

ForceFields::CrystalFF::TorsionAngleContribM6::TorsionAngleContribM6	(	ForceFields::ForceField *	owner,
		unsigned int	idx1,
		unsigned int	idx2,
		unsigned int	idx3,
		unsigned int	idx4,
		std::vector< double >	V,
		std::vector< int >	signs )

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
V	list of 6 force constants
signs	list of 6 signs (+1 or -1)