gmx::test::anonymous_namespace{nb_free_energy.cpp}::ListInput Struct Reference

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

Description

Input structure for nonbonded fep kernel.

Public Member Functions
	ListInput ()
	Constructor.
	ListInput (float ftol, double dtol)
	Constructor with tolerance. More...
ListInput	setInteraction (CoulombInteractionType coulType, VanDerWaalsType vdwType, InteractionModifiers vdwMod)
	Set parameters for nonbonded interaction. More...

Public Attributes
int	fType = F_LJ
	Function type.
float	floatToler = 1e-6
	Tolerance for float evaluation.
double	doubleToler = 1e-8
	Tolerance for double evaluation.
AtomData	atoms
	atom parameters
ForcerecHelper	frHelper
	forcerec helper

Constructor & Destructor Documentation

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

inline

Constructor with tolerance.

Parameters

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

Member Function Documentation

ListInput gmx::test::anonymous_namespace{nb_free_energy.cpp}::ListInput::setInteraction ( CoulombInteractionType  coulType, VanDerWaalsType  vdwType, InteractionModifiers  vdwMod  )

inline

Set parameters for nonbonded interaction.

Parameters

[in]	coulType	coulomb type
[in]	vdwType	vdw type
[in]	vdwMod	vdw potential modifier

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

• src/gromacs/gmxlib/nonbonded/tests/nb_free_energy.cpp