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

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

int fType = -1
 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]ftolSingle precision tolerance
[in]dtolDouble precision tolerance

Member Function Documentation

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
[in]c6Alj-c6 of state A
[in]c12Alj-c12 of state A
[in]c6Blj-c6 of state B
[in]c12Blj-c12 of state B
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
[in]qicharge i
[in]qjcharge j
[in]c6lj-c6
[in]c12lj-c12
[in]fudgeQfudge factor
ListInput gmx::test::anonymous_namespace{pairs.cpp}::ListInput::setLjcnbInteraction ( real  qi,
real  qj,
real  c6,
real  c12 
)
inline

Set parameters for ljcnb interaction.

Parameters
[in]qicharge i
[in]qjcharge j
[in]c6lj-c6
[in]c12lj-c12

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