src/gromacs/awh/correlationgrid.h

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  35
  36 /*! \internal \file
  37  *
  38  * \brief
  39  * Declares the CorrelationGrid class to collect correlation statistics on a grid, using several block lengths.
  40  *
  41  * \author Viveca Lindahl
  42  * \author Berk Hess <hess@kth.se>
  43  * \ingroup module_awh
  44  */
  45
  46 #ifndef GMX_AWH_CORRELATIONGRID_H
  47 #define GMX_AWH_CORRELATIONGRID_H
  48
  49 #include <cstddef>
  50
  51 #include <vector>
  52
  53 #include "gromacs/utility/arrayref.h"
  54 #include "gromacs/utility/basedefinitions.h"
  55 #include "gromacs/utility/gmxassert.h"
  56
  57 #include "correlationtensor.h"
  58
  59 namespace gmx
  60 {
  61
  62 struct CorrelationGridHistory;
  63
  64 /*! \internal
  65  * \brief Grid of local correlation tensors.
  66  *
  67  * This class provides the means for a bias to interaction with the grid
  68  * of correlation tensors. The grid should have the same number of points
  69  * and the same dimensionality as the bias grid.
  70  */
  71 class CorrelationGrid
  72 {
  73     public:
  74         //! Enum that sets how we measure block length.
  75         enum class BlockLengthMeasure
  76         {
  77             Time,   //!< Measure block length in time.
  78             Weight  //!< Measure block length in sampled weight.
  79         };
  80
  81         /*! \brief Constructor.
  82          *
  83          * \param[in] numPoints           Number of points in the grid.
  84          * \param[in] numDims             Number of dimensions of the grid.
  85          * \param[in] blockLengthInit     Initial length of the blocks used for block averaging.
  86          * \param[in] blockLengthMeasure  Sets how we measure block length.
  87          * \param[in] dtSample            Time step for sampling correlations.
  88          */
  89         CorrelationGrid(int                numPoints,
  90                         int                numDims,
  91                         double             blockLengthInit,
  92                         BlockLengthMeasure blockLengthMeasure,
  93                         double             dtSample);
  94
  95         /*! \brief Adds a weighted data vector to one point in the correlation grid.
  96          *
  97          * \param[in] pointIndex  Index of the point to add data to.
  98          * \param[in] weight      Weight to assign to the data.
  99          * \param[in] data        One data point for each grid dimension.
 100          * \param[in] t           The time when the data was sampled.
 101          */
 102         void addData(int                          pointIndex,
 103                      double                       weight,
 104                      gmx::ArrayRef<const double>  data,
 105                      double                       t)
 106         {
 107             tensors_[pointIndex].addData(weight, data, blockLengthMeasure == BlockLengthMeasure::Weight, t);
 108         }
 109
 110         /*! \brief Restores the correlation grid state from the correlation grid history.
 111          *
 112          * The setup in the history should match that of this simulation.
 113          * If this is not the case, an exception is thrown.
 114          *
 115          * \param[in] correlationGridHistory  The correlation grid state history.
 116          */
 117         void restoreStateFromHistory(const CorrelationGridHistory &correlationGridHistory);
 118
 119         /*! \brief Returns the number of elements in the tensor: dim*(dim+1)/2.
 120          */
 121         int tensorSize() const
 122         {
 123             GMX_RELEASE_ASSERT(!tensors_.empty(), "Should only call tensorSize on a valid grid");
 124
 125             return tensors_[0].blockDataList()[0].correlationIntegral().size();
 126         }
 127
 128         /*! \brief Returns the size of the block data list.
 129          */
 130         int blockDataListSize() const
 131         {
 132             GMX_RELEASE_ASSERT(!tensors_.empty(), "Should only call tensorSize on a valid grid");
 133
 134             return tensors_[0].blockDataList().size();
 135         }
 136
 137         /*! \brief Get a const reference to the correlation grid data.
 138          */
 139         const std::vector<CorrelationTensor> &tensors() const
 140         {
 141             return tensors_;
 142         }
 143
 144         /* Right now the below functions are only used for an initial log printing. */
 145
 146         /*! \brief Get the current blocklength.
 147          */
 148         double getBlockLength() const;
 149
 150         /*! \brief Get the current number of blocks.
 151          *
 152          * If we have a finite block span we have a constant number of blocks,
 153          * otherwise we are always adding more blocks (and we don't keep
 154          * track of the number), so we return -1.
 155          */
 156         int getNumBlocks() const;
 157
 158     public:
 159         const double                   dtSample;           /**< Time in between samples. */
 160         const BlockLengthMeasure       blockLengthMeasure; /**< The measure for the block length. */
 161     private:
 162         std::vector<CorrelationTensor> tensors_;           /**< Correlation tensor grid */
 163 };
 164
 165 }      // namespace gmx
 166
 167 #endif /* GMX_AWH_CORRELATIONGRID_H */