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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, ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const BiasSharing *biasSharing)gmx::BiasState
broadcast(const t_commrec *commRecord)gmx::BiasState
calcConvolvedBias(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const awh_dvec &coordValue) const gmx::BiasState
calcConvolvedForce(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, ArrayRef< const double > probWeightNeighbor, ArrayRef< const double > neighborLambdaDhdl, ArrayRef< double > forceWorkBuffer, ArrayRef< double > force) const gmx::BiasState
calcUmbrellaForceAndPotential(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, int point, ArrayRef< const double > neighborLambdaDhdl, ArrayRef< double > force) const gmx::BiasState
coordState() const gmx::BiasStateinline
doSkippedUpdatesForAllPoints(const BiasParams &params)gmx::BiasState
doSkippedUpdatesInNeighborhood(const BiasParams &params, const BiasGrid &grid)gmx::BiasState
getPmf(ArrayRef< float >) const gmx::BiasState
getSharedCorrelationTensorTimeIntegral(int gridPointIndex, int correlationTensorIndex) const gmx::BiasState
getSharedPointCorrelationIntegral(int gridPointIndex) const gmx::BiasState
histogramSize() const gmx::BiasStateinline
inInitialStage() const gmx::BiasStateinline
initGridPointState(const AwhBiasParams &awhBiasParams, ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const BiasParams &params, const CorrelationGrid &forceCorrelation, const std::string &filename, int numBias)gmx::BiasState
initHistoryFromState(AwhBiasHistory *biasHistory) const gmx::BiasState
moveUmbrella(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, ArrayRef< const double > probWeightNeighbor, ArrayRef< const double > neighborLambdaDhdl, ArrayRef< double > biasForce, int64_t step, int64_t seed, int indexSeed, bool onlySampleUmbrellaGridpoint)gmx::BiasState
points() const gmx::BiasStateinline
restoreFromHistory(const AwhBiasHistory &biasHistory, const BiasGrid &grid)gmx::BiasState
sampleCoordAndPmf(const std::vector< DimParams > &dimParams, const BiasGrid &grid, ArrayRef< const double > probWeightNeighbor, double convolvedBias)gmx::BiasState
sampleProbabilityWeights(const BiasGrid &grid, ArrayRef< const double > probWeightNeighbor)gmx::BiasState
setCoordValue(const BiasGrid &grid, const awh_dvec coordValue)gmx::BiasStateinline
setUmbrellaGridpointToGridpoint()gmx::BiasStateinline
updateFreeEnergyAndAddSamplesToHistogram(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const BiasParams &params, const CorrelationGrid &forceCorrelation, double t, int64_t step, FILE *fplog, std::vector< int > *updateList)gmx::BiasState
updateHistory(AwhBiasHistory *biasHistory, const BiasGrid &grid) const gmx::BiasState
updateProbabilityWeightsAndConvolvedBias(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, ArrayRef< const double > neighborLambdaEnergies, std::vector< double, AlignedAllocator< double >> *weight) const gmx::BiasState
updateSharedCorrelationTensorTimeIntegral(const BiasParams &biasParams, const CorrelationGrid &forceCorrelation, bool shareAcrossAllRanks)gmx::BiasState
warnForHistogramAnomalies(const BiasGrid &grid, int biasIndex, double t, FILE *fplog, int maxNumWarnings) const gmx::BiasState