gmx::test::anonymous_namespace{freeenergyparameters.cpp}::FreeEnergyParameterTestParameters Struct Reference

Collaboration diagram for gmx::test::anonymous_namespace{freeenergyparameters.cpp}::FreeEnergyParameterTestParameters:

Description

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
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, real >	expectedLambdas
	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:

• src/gromacs/mdlib/tests/freeenergyparameters.cpp