Gromacs  2024.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Attributes
gmx::test::anonymous_namespace{freeenergyparameters.cpp}::FreeEnergyParameterTestParameters Struct Reference
+ Collaboration diagram for gmx::test::anonymous_namespace{freeenergyparameters.cpp}::FreeEnergyParameterTestParameters:


Parameters that will vary from test to test.

Public Attributes

int currentLambdaState = -1
 current state of lambda in the simulation, -1 if not set
double initLambda = -1
 Fractional value of lambda to start from, -1 if not set.
int initFepState = -1
 The initial number of the state, -1 if not set.
double deltaLambda = 0
 Change of lambda per time step (fraction of (0.1)
int nLambda = 0
 number of lambda entries
int64_t step = 0
 the current simulation step
< FreeEnergyPerturbationCouplingType,
 the expected lambda at the current simulation step More...

Member Data Documentation

gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, real> gmx::test::anonymous_namespace{freeenergyparameters.cpp}::FreeEnergyParameterTestParameters::expectedLambdas
Initial value:
= { -1, -1, -1,
-1, -1, -1,
-1 }

the expected lambda at the current simulation step

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