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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]ftolSingle precision tolerance
[in]dtolDouble 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]coulTypecoulomb type
[in]vdwTypevdw type
[in]vdwModvdw potential modifier

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