Collaboration diagram for gmx::test::anonymous_namespace{pairs.cpp}::ListInput:

Description

Input structure for listed forces tests.

Public Member Functions
	ListInput ()
	Constructor.

	ListInput (float ftol, double dtol)
	Constructor with tolerance. More...

ListInput	setLj14Interaction (real c6A, real c12A, real c6B, real c12B)
	Set parameters for lj14 interaction. More...

ListInput	setLjc14Interaction (real qi, real qj, real c6, real c12, real fudgeQ)
	Set parameters for ljc14 interaction. More...

ListInput	setLjcnbInteraction (real qi, real qj, real c6, real c12)
	Set parameters for ljcnb interaction. More...

Public Attributes
std::optional < InteractionFunction >	fType
	Function type.

bool	fep = false
	do fep

float	floatToler = 1e-6
	Tolerance for float evaluation.

double	doubleToler = 1e-8
	Tolerance for double evaluation.

t_iparams	iparams = { { 0 } }
	Interaction parameters.

Constructor & Destructor Documentation

gmx::test::anonymous_namespace{pairs.cpp}::ListInput::ListInput	(	float	ftol,
		double	dtol
	)

inline

Constructor with tolerance.

Parameters

[in]	ftol	Single precision tolerance
[in]	dtol	Double precision tolerance

ListInput gmx::test::anonymous_namespace{pairs.cpp}::ListInput::setLj14Interaction	(	real	c6A,
		real	c12A,
		real	c6B,
		real	c12B
	)

inline

Set parameters for lj14 interaction.

Fep is used if either c6A != c6B or c12A != c12B.

Parameters

ListInput gmx::test::anonymous_namespace{pairs.cpp}::ListInput::setLjc14Interaction	(	real	qi,
		real	qj,
		real	c6,
		real	c12,
		real	fudgeQ
	)

inline

Set parameters for ljc14 interaction.

Parameters

ListInput gmx::test::anonymous_namespace{pairs.cpp}::ListInput::setLjcnbInteraction	(	real	qi,
		real	qj,
		real	c6,
		real	c12
	)

inline

Set parameters for ljcnb interaction.

Parameters

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