src/gromacs/analysisdata/modules/frameaverager.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements gmx::AnalysisDataFrameAverager.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_analysisdata
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "frameaverager.h"
  45
  46 #include "gromacs/analysisdata/dataframe.h"
  47 #include "gromacs/utility/gmxassert.h"
  48
  49 namespace gmx
  50 {
  51
  52 void AnalysisDataFrameAverager::setColumnCount(int columnCount)
  53 {
  54     GMX_RELEASE_ASSERT(columnCount >= 0, "Invalid column count");
  55     GMX_RELEASE_ASSERT(values_.empty(), "Cannot initialize multiple times");
  56     values_.resize(columnCount);
  57 }
  58
  59 void AnalysisDataFrameAverager::addValue(int index, real value)
  60 {
  61     AverageItem& item  = values_[index];
  62     const double delta = value - item.average;
  63     item.samples += 1;
  64     item.average += delta / item.samples;
  65     item.squaredSum += delta * (value - item.average);
  66 }
  67
  68 void AnalysisDataFrameAverager::addPoints(const AnalysisDataPointSetRef& points)
  69 {
  70     const int firstColumn = points.firstColumn();
  71     GMX_ASSERT(static_cast<size_t>(firstColumn + points.columnCount()) <= values_.size(),
  72                "Initialized with too few columns");
  73     for (int i = 0; i < points.columnCount(); ++i)
  74     {
  75         if (points.present(i))
  76         {
  77             addValue(firstColumn + i, points.y(i));
  78         }
  79     }
  80 }
  81
  82 void AnalysisDataFrameAverager::finish()
  83 {
  84     bFinished_ = true;
  85 }
  86
  87 } // namespace gmx