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(),
  56                        "Cannot initialize multiple times");
  57     values_.resize(columnCount);
  58 }
  59
  60 void AnalysisDataFrameAverager::addValue(int index, real value)
  61 {
  62     AverageItem &item  = values_[index];
  63     const double delta = value - item.average;
  64     item.samples    += 1;
  65     item.average    += delta / item.samples;
  66     item.squaredSum += delta * (value - item.average);
  67 }
  68
  69 void AnalysisDataFrameAverager::addPoints(const AnalysisDataPointSetRef &points)
  70 {
  71     const int firstColumn = points.firstColumn();
  72     GMX_ASSERT(static_cast<size_t>(firstColumn + points.columnCount()) <= values_.size(),
  73                "Initialized with too few columns");
  74     for (int i = 0; i < points.columnCount(); ++i)
  75     {
  76         if (points.present(i))
  77         {
  78             addValue(firstColumn + i, points.y(i));
  79         }
  80     }
  81
  82 }
  83
  84 void AnalysisDataFrameAverager::finish()
  85 {
  86     bFinished_ = true;
  87 }
  88
  89 } // namespace gmx