Gromacs
2018.8
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This is the complete list of members for gmx::BiasState, including all inherited members.
BiasState(const AwhBiasParams &awhBiasParams, double histogramSizeInitial, const std::vector< DimParams > &dimParams, const Grid &grid) | gmx::BiasState | |
broadcast(const t_commrec *commRecord) | gmx::BiasState | |
calcConvolvedBias(const std::vector< DimParams > &dimParams, const Grid &grid, const awh_dvec &coordValue) const | gmx::BiasState | |
calcConvolvedForce(const std::vector< DimParams > &dimParams, const Grid &grid, gmx::ArrayRef< const double > probWeightNeighbor, gmx::ArrayRef< double > forceWorkBuffer, gmx::ArrayRef< double > force) const | gmx::BiasState | |
calcUmbrellaForceAndPotential(const std::vector< DimParams > &dimParams, const Grid &grid, int point, gmx::ArrayRef< double > force) const | gmx::BiasState | |
coordState() const | gmx::BiasState | inline |
doSkippedUpdatesForAllPoints(const BiasParams ¶ms) | gmx::BiasState | |
doSkippedUpdatesInNeighborhood(const BiasParams ¶ms, const Grid &grid) | gmx::BiasState | |
getPmf(gmx::ArrayRef< float >) const | gmx::BiasState | |
histogramSize() const | gmx::BiasState | inline |
inInitialStage() const | gmx::BiasState | inline |
initGridPointState(const AwhBiasParams &awhBiasParams, const std::vector< DimParams > &dimParams, const Grid &grid, const BiasParams ¶ms, const std::string &filename, int numBias) | gmx::BiasState | |
initHistoryFromState(AwhBiasHistory *biasHistory) const | gmx::BiasState | |
moveUmbrella(const std::vector< DimParams > &dimParams, const Grid &grid, gmx::ArrayRef< const double > probWeightNeighbor, gmx::ArrayRef< double > biasForce, gmx_int64_t step, gmx_int64_t seed, int indexSeed) | gmx::BiasState | |
points() const | gmx::BiasState | inline |
restoreFromHistory(const AwhBiasHistory &biasHistory, const Grid &grid) | gmx::BiasState | |
sampleCoordAndPmf(const Grid &grid, gmx::ArrayRef< const double > probWeightNeighbor, double convolvedBias) | gmx::BiasState | |
sampleProbabilityWeights(const Grid &grid, gmx::ArrayRef< const double > probWeightNeighbor) | gmx::BiasState | |
setCoordValue(const Grid &grid, const awh_dvec coordValue) | gmx::BiasState | inline |
updateFreeEnergyAndAddSamplesToHistogram(const std::vector< DimParams > &dimParams, const Grid &grid, const BiasParams ¶ms, const t_commrec *commRecord, const gmx_multisim_t *ms, double t, gmx_int64_t step, FILE *fplog, std::vector< int > *updateList) | gmx::BiasState | |
updateHistory(AwhBiasHistory *biasHistory, const Grid &grid) const | gmx::BiasState | |
updateProbabilityWeightsAndConvolvedBias(const std::vector< DimParams > &dimParams, const Grid &grid, std::vector< double, AlignedAllocator< double >> *weight) const | gmx::BiasState | |
warnForHistogramAnomalies(const Grid &grid, int biasIndex, double t, FILE *fplog, int maxNumWarnings) const | gmx::BiasState |