Tracks global size related properties of the bias histogram.
Tracks the number of updates and the histogram size. Also keep track of the stage (initial/final of the AWH method and printing warnings about covering.
- Note
- Histogram sizes are floating-point values, since the histogram uses weighted entries and we can assign a floating-point scaling factor when changing it.
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| HistogramSize (const AwhBiasParams &awhBiasParams, double histogramSizeInitial) |
| Constructor. More...
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double | newHistogramSize (const BiasParams ¶ms, double t, bool covered, const std::vector< PointState > &pointStates, ArrayRef< double > weightsumCovering, FILE *fplog) |
| Return the new reference weight histogram size for the current update. More...
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void | restoreFromHistory (const AwhBiasStateHistory &stateHistory) |
| Restores the histogram size from history. More...
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void | storeState (AwhBiasStateHistory *stateHistory) const |
| Store the histogram size state in a history struct. More...
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int | numUpdates () const |
| Returns the number of updates since the start of the simulation.
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void | incrementNumUpdates () |
| Increments the number of updates by 1.
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double | histogramSize () const |
| Returns the histogram size.
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void | setHistogramSize (double histogramSize, double weightHistogramScalingFactor) |
| Sets the histogram size. More...
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bool | inInitialStage () const |
| Returns true if we are in the initial stage of the AWH method.
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double | logScaledSampleWeight () const |
| Returns The log of the current sample weight, scaled because of the histogram rescaling.
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