Gromacs
2024.4
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This is the complete list of members for gmx::Bias, including all inherited members.
Bias(int biasIndexInCollection, const AwhParams &awhParams, const AwhBiasParams &awhBiasParams, ArrayRef< const DimParams > dimParams, double beta, double mdTimeStep, const BiasSharing *biasSharing, const std::string &biasInitFilename, ThisRankWillDoIO thisRankWillDoIO, BiasParams::DisableUpdateSkips disableUpdateSkips=BiasParams::DisableUpdateSkips::no) | gmx::Bias | |
biasIndex() const | gmx::Bias | inline |
calcConvolvedBias(const awh_dvec &coordValue) const | gmx::Bias | inline |
calcForceAndUpdateBias(const awh_dvec coordValue, ArrayRef< const double > neighborLambdaEnergies, ArrayRef< const double > neighborLambdaDhdl, double *awhPotential, double *potentialJump, double t, int64_t step, int64_t seed, FILE *fplog) | gmx::Bias | |
dimParams() const | gmx::Bias | inline |
doSkippedUpdatesForAllPoints() | gmx::Bias | |
forceCorrelationGrid() const | gmx::Bias | inline |
getGridCoordValue(size_t gridPointIndex) const | gmx::Bias | inline |
hasFepLambdaDimension() const | gmx::Bias | inline |
initHistoryFromState(AwhBiasHistory *biasHistory) const | gmx::Bias | |
isSampleCoordStep(int64_t step) const | gmx::Bias | |
ndim() const | gmx::Bias | inline |
numEnergySubblocksToWrite() const | gmx::Bias | |
params() const | gmx::Bias | inline |
printInitializationToLog(FILE *fplog) const | gmx::Bias | |
restoreStateFromHistory(const AwhBiasHistory *biasHistory, const t_commrec *cr) | gmx::Bias | |
state() const | gmx::Bias | inline |
ThisRankWillDoIO enum name | gmx::Bias | |
updateBiasStateSharedCorrelationTensorTimeIntegral() | gmx::Bias | |
updateHistory(AwhBiasHistory *biasHistory) const | gmx::Bias | |
writeToEnergySubblocks(t_enxsubblock *subblock) const | gmx::Bias |