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Gromacs
2024.4
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Gromacs
2024.4
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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::BiasState | inline |
| doSkippedUpdatesForAllPoints(const BiasParams ¶ms) | gmx::BiasState | |
| doSkippedUpdatesInNeighborhood(const BiasParams ¶ms, 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::BiasState | inline |
| inInitialStage() const | gmx::BiasState | inline |
| initGridPointState(const AwhBiasParams &awhBiasParams, ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const BiasParams ¶ms, 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::BiasState | inline |
| 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::BiasState | inline |
| setUmbrellaGridpointToGridpoint() | gmx::BiasState | inline |
| updateFreeEnergyAndAddSamplesToHistogram(ArrayRef< const DimParams > dimParams, const BiasGrid &grid, const BiasParams ¶ms, 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 |
1.8.5