Gromacs
2024.4
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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... | |
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.
[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 |
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.
[in] | currentGlobalLambda | determines at which position in the lambda array to interpolate |
[in] | lambdaArray | array of lambda values |
[in] | lambdaArrayExtent | number of lambda values |