Gromacs
2021.4
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Implements routines in freeenergyparameters.h .
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std::array< real, efptNR > | gmx::anonymous_namespace{freeenergyparameters.cpp}::lambdasAtState (const int stateIndex, double **const 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... | |
std::array< real, efptNR > | gmx::anonymous_namespace{freeenergyparameters.cpp}::interpolatedLambdas (const double currentGlobalLambda, double **const lambdaArray, const int lambdaArrayExtent) |
Returns an array of lambda values from linear interpolation of a lambda value matrix. More... | |
std::array< real, efptNR > | gmx::currentLambdas (int64_t step, const t_lambda &fepvals, int currentLambdaState) |
Evaluate the current lambdas. More... | |