freeenergyparameters.cpp File Reference

#include "gmxpre.h"
#include "freeenergyparameters.h"
#include <cmath>
#include <algorithm>
#include <iterator>
#include <vector>
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/enumerationhelpers.h"

Include dependency graph for freeenergyparameters.cpp:

Description

Implements routines in freeenergyparameters.h .

Author

Christian Blau blau@.nosp@m.kth..nosp@m.se

Functions
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, real >	gmx::anonymous_namespace{freeenergyparameters.cpp}::lambdasAtState (const int stateIndex, gmx::ArrayRef< const std::vector< double >> lambdaArray, const int lambdaArrayExtent)
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. More...
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. More...
gmx::EnumerationArray < FreeEnergyPerturbationCouplingType, real >	gmx::currentLambdas (int64_t step, const t_lambda &fepvals, int currentLambdaState)
	Evaluate the current lambdas. More...