Gromacs  2018.8
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gmx::BiasState Member List

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::BiasStateinline
doSkippedUpdatesForAllPoints(const BiasParams &params)gmx::BiasState
doSkippedUpdatesInNeighborhood(const BiasParams &params, const Grid &grid)gmx::BiasState
getPmf(gmx::ArrayRef< float >) const gmx::BiasState
histogramSize() const gmx::BiasStateinline
inInitialStage() const gmx::BiasStateinline
initGridPointState(const AwhBiasParams &awhBiasParams, const std::vector< DimParams > &dimParams, const Grid &grid, const BiasParams &params, 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::BiasStateinline
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::BiasStateinline
updateFreeEnergyAndAddSamplesToHistogram(const std::vector< DimParams > &dimParams, const Grid &grid, const BiasParams &params, 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