/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2015,2016,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
*/
class HistogramSize
{
- public:
- /*! \brief Constructor.
- *
- * \param[in] awhBiasParams The Bias parameters from inputrec.
- * \param[in] histogramSizeInitial The initial histogram size.
- */
- HistogramSize(const AwhBiasParams &awhBiasParams,
- double histogramSizeInitial);
-
- private:
- /*! \brief
- * Returns the new size of the reference weight histogram in the initial stage.
- *
- * This function also takes care resetting the histogram used for covering checks
- * and for exiting the initial stage.
- *
- * \param[in] params The bias parameters.
- * \param[in] t Time.
- * \param[in] detectedCovering True if we detected that the sampling interval has been sufficiently covered.
- * \param[in,out] weightsumCovering The weight sum for checking covering.
- * \param[in,out] fplog Log file.
- * \returns the new histogram size.
- */
- double newHistogramSizeInitialStage(const BiasParams ¶ms,
- double t,
- bool detectedCovering,
- ArrayRef<double> weightsumCovering,
- FILE *fplog);
-
- public:
- /*! \brief
- * Return the new reference weight histogram size for the current update.
- *
- * This function also takes care of checking for covering in the initial stage.
- *
- * \param[in] params The bias parameters.
- * \param[in] t Time.
- * \param[in] covered True if the sampling interval has been covered enough.
- * \param[in] pointStates The state of the grid points.
- * \param[in,out] weightsumCovering The weight sum for checking covering.
- * \param[in,out] fplog Log file.
- * \returns the new histogram size.
- */
- double newHistogramSize(const BiasParams ¶ms,
- double t,
- bool covered,
- const std::vector<PointState> &pointStates,
- ArrayRef<double> weightsumCovering,
- FILE *fplog);
-
- /*! \brief Restores the histogram size from history.
- *
- * \param[in] stateHistory The AWH bias state history.
- */
- void restoreFromHistory(const AwhBiasStateHistory &stateHistory);
-
- /*! \brief Store the histogram size state in a history struct.
- *
- * \param[in,out] stateHistory The AWH bias state history.
- */
- void storeState(AwhBiasStateHistory *stateHistory) const;
-
- /*! \brief Returns the number of updates since the start of the simulation.
- */
- int numUpdates() const
- {
- return numUpdates_;
- }
-
- /*! \brief Increments the number of updates by 1.
- */
- void incrementNumUpdates()
- {
- numUpdates_ += 1;
- }
-
- /*! \brief Returns the histogram size.
- */
- double histogramSize() const
- {
- return histogramSize_;
- }
-
- /*! \brief Sets the histogram size.
- *
- * \param[in] histogramSize The new histogram size.
- * \param[in] weightHistogramScalingFactor The factor to scale the weight by.
- */
- void setHistogramSize(double histogramSize,
- double weightHistogramScalingFactor);
-
- /*! \brief Returns true if we are in the initial stage of the AWH method.
- */
- bool inInitialStage() const
- {
- return inInitialStage_;
- }
-
- /*! \brief Returns The log of the current sample weight, scaled because of the histogram rescaling.
- */
- double logScaledSampleWeight() const
- {
- return logScaledSampleWeight_;
- }
-
- private:
- int64_t numUpdates_; /**< The number of updates performed since the start of the simulation. */
-
- /* The histogram size sets the update size and so controls the convergence rate of the free energy and bias. */
- double histogramSize_; /**< Size of reference weight histogram. */
-
- /* Values that control the evolution of the histogram size. */
- bool inInitialStage_; /**< True if in the intial stage. */
- bool equilibrateHistogram_; /**< True if samples are kept from accumulating until the sampled distribution is close enough to the target. */
- double logScaledSampleWeight_; /**< The log of the current sample weight, scaled because of the histogram rescaling. */
- double maxLogScaledSampleWeight_; /**< Maximum sample weight obtained for previous (smaller) histogram sizes. */
-
- /* Bool to avoid printing multiple, not so useful, messages to log */
- bool havePrintedAboutCovering_; /**< True if we have printed about covering to the log while equilibrateHistogram==true */
+public:
+ /*! \brief Constructor.
+ *
+ * \param[in] awhBiasParams The Bias parameters from inputrec.
+ * \param[in] histogramSizeInitial The initial histogram size.
+ */
+ HistogramSize(const AwhBiasParams& awhBiasParams, double histogramSizeInitial);
+
+private:
+ /*! \brief
+ * Returns the new size of the reference weight histogram in the initial stage.
+ *
+ * This function also takes care resetting the histogram used for covering checks
+ * and for exiting the initial stage.
+ *
+ * \param[in] params The bias parameters.
+ * \param[in] t Time.
+ * \param[in] detectedCovering True if we detected that the sampling interval has been
+ * sufficiently covered. \param[in,out] weightsumCovering The weight sum for checking covering.
+ * \param[in,out] fplog Log file.
+ * \returns the new histogram size.
+ */
+ double newHistogramSizeInitialStage(const BiasParams& params,
+ double t,
+ bool detectedCovering,
+ ArrayRef<double> weightsumCovering,
+ FILE* fplog);
+
+public:
+ /*! \brief
+ * Return the new reference weight histogram size for the current update.
+ *
+ * This function also takes care of checking for covering in the initial stage.
+ *
+ * \param[in] params The bias parameters.
+ * \param[in] t Time.
+ * \param[in] covered True if the sampling interval has been covered enough.
+ * \param[in] pointStates The state of the grid points.
+ * \param[in,out] weightsumCovering The weight sum for checking covering.
+ * \param[in,out] fplog Log file.
+ * \returns the new histogram size.
+ */
+ double newHistogramSize(const BiasParams& params,
+ double t,
+ bool covered,
+ const std::vector<PointState>& pointStates,
+ ArrayRef<double> weightsumCovering,
+ FILE* fplog);
+
+ /*! \brief Restores the histogram size from history.
+ *
+ * \param[in] stateHistory The AWH bias state history.
+ */
+ void restoreFromHistory(const AwhBiasStateHistory& stateHistory);
+
+ /*! \brief Store the histogram size state in a history struct.
+ *
+ * \param[in,out] stateHistory The AWH bias state history.
+ */
+ void storeState(AwhBiasStateHistory* stateHistory) const;
+
+ /*! \brief Returns the number of updates since the start of the simulation.
+ */
+ int numUpdates() const { return numUpdates_; }
+
+ /*! \brief Increments the number of updates by 1.
+ */
+ void incrementNumUpdates() { numUpdates_ += 1; }
+
+ /*! \brief Returns the histogram size.
+ */
+ double histogramSize() const { return histogramSize_; }
+
+ /*! \brief Sets the histogram size.
+ *
+ * \param[in] histogramSize The new histogram size.
+ * \param[in] weightHistogramScalingFactor The factor to scale the weight by.
+ */
+ void setHistogramSize(double histogramSize, double weightHistogramScalingFactor);
+
+ /*! \brief Returns true if we are in the initial stage of the AWH method.
+ */
+ bool inInitialStage() const { return inInitialStage_; }
+
+ /*! \brief Returns The log of the current sample weight, scaled because of the histogram rescaling.
+ */
+ double logScaledSampleWeight() const { return logScaledSampleWeight_; }
+
+private:
+ int64_t numUpdates_; /**< The number of updates performed since the start of the simulation. */
+
+ /* The histogram size sets the update size and so controls the convergence rate of the free energy and bias. */
+ double histogramSize_; /**< Size of reference weight histogram. */
+
+ /* Values that control the evolution of the histogram size. */
+ bool inInitialStage_; /**< True if in the intial stage. */
+ bool equilibrateHistogram_; /**< True if samples are kept from accumulating until the sampled distribution is close enough to the target. */
+ double logScaledSampleWeight_; /**< The log of the current sample weight, scaled because of the histogram rescaling. */
+ double maxLogScaledSampleWeight_; /**< Maximum sample weight obtained for previous (smaller) histogram sizes. */
+
+ /* Bool to avoid printing multiple, not so useful, messages to log */
+ bool havePrintedAboutCovering_; /**< True if we have printed about covering to the log while equilibrateHistogram==true */
};
-} // namespace gmx
+} // namespace gmx
#endif /* GMX_AWH_HISTOGRAMSIZE_H */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff