Functions
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, real >	lambdasAtState (const int stateIndex, gmx::ArrayRef< const std::vector< double >> lambdaArray, const int lambdaArrayExtent)

double	currentGlobalLambda (const int64_t step, const double deltaLambdaPerStep, const int initialFEPStateIndex, const double initialLambda, const int lambdaArrayExtent)
	Evaluates where in the lambda arrays we are at currently. More...

gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, real >	interpolatedLambdas (const double currentGlobalLambda, gmx::ArrayRef< const std::vector< double >> lambdaArray, const int lambdaArrayExtent)
	Returns an array of lambda values from linear interpolation of a lambda value matrix. More...

Function Documentation

double gmx::anonymous_namespace{freeenergyparameters.cpp}::currentGlobalLambda	(	const int64_t	step,
		const double	deltaLambdaPerStep,
		const int	initialFEPStateIndex,
		const double	initialLambda,
		const int	lambdaArrayExtent
	)

Evaluates where in the lambda arrays we are at currently.

Parameters

[in]	step	the current simulation step
[in]	deltaLambdaPerStep	the change of the overall controlling lambda parameter per step
[in]	initialFEPStateIndex	the FEP state at the start of the simulation. -1 if not set.
[in]	initialLambda	the lambda at the start of the simulation . -1 if not set.
[in]	lambdaArrayExtent	how many lambda values we have

Returns: a number that reflects where in the lambda arrays we are at the moment

gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, real> gmx::anonymous_namespace{freeenergyparameters.cpp}::interpolatedLambdas	(	const double	currentGlobalLambda,
		gmx::ArrayRef< const std::vector< double >>	lambdaArray,
		const int	lambdaArrayExtent
	)

Returns an array of lambda values from linear interpolation of a lambda value matrix.

Note: If there is nothing to interpolate, fills the array with max(0,currentGlobalLambda).; Returns array boundary values if currentGlobalLambda <0 or >1 .

Parameters

[in]	currentGlobalLambda	determines at which position in the lambda array to interpolate
[in]	lambdaArray	array of lambda values
[in]	lambdaArrayExtent	number of lambda values

Functions