src/gromacs/analysisdata/dataframe.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements classes in dataframe.h.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_analysisdata
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "dataframe.h"
  45
  46 #include "gromacs/utility/gmxassert.h"
  47
  48 namespace gmx
  49 {
  50
  51 /********************************************************************
  52  * AnalysisDataFrameHeader
  53  */
  54
  55 AnalysisDataFrameHeader::AnalysisDataFrameHeader()
  56     : index_(-1), x_(0.0), dx_(0.0)
  57 {
  58 }
  59
  60
  61 AnalysisDataFrameHeader::AnalysisDataFrameHeader(int index, real x, real dx)
  62     : index_(index), x_(x), dx_(dx)
  63 {
  64     GMX_ASSERT(index >= 0, "Invalid frame index");
  65 }
  66
  67
  68 /********************************************************************
  69  * AnalysisDataPointSetRef
  70  */
  71
  72 AnalysisDataPointSetRef::AnalysisDataPointSetRef(
  73         const AnalysisDataFrameHeader  &header,
  74         const AnalysisDataPointSetInfo &pointSetInfo,
  75         const AnalysisDataValuesRef    &values)
  76     : header_(header),
  77       dataSetIndex_(pointSetInfo.dataSetIndex()),
  78       firstColumn_(pointSetInfo.firstColumn()),
  79       values_(constArrayRefFromArray(&*values.begin() + pointSetInfo.valueOffset(),
  80                                      pointSetInfo.valueCount()))
  81 {
  82     GMX_ASSERT(header_.isValid(),
  83                "Invalid point set reference should not be constructed");
  84 }
  85
  86
  87 AnalysisDataPointSetRef::AnalysisDataPointSetRef(
  88         const AnalysisDataFrameHeader        &header,
  89         const std::vector<AnalysisDataValue> &values)
  90     : header_(header), dataSetIndex_(0), firstColumn_(0),
  91       values_(values)
  92 {
  93     GMX_ASSERT(header_.isValid(),
  94                "Invalid point set reference should not be constructed");
  95 }
  96
  97
  98 AnalysisDataPointSetRef::AnalysisDataPointSetRef(
  99         const AnalysisDataPointSetRef &points, int firstColumn, int columnCount)
 100     : header_(points.header()), dataSetIndex_(points.dataSetIndex()),
 101       firstColumn_(0)
 102 {
 103     GMX_ASSERT(firstColumn >= 0, "Invalid first column");
 104     GMX_ASSERT(columnCount >= 0, "Invalid column count");
 105     if (points.lastColumn() < firstColumn
 106         || points.firstColumn() >= firstColumn + columnCount
 107         || columnCount == 0)
 108     {
 109         return;
 110     }
 111     AnalysisDataValuesRef::const_iterator begin = points.values().begin();
 112     int pointsOffset = firstColumn - points.firstColumn();
 113     if (pointsOffset > 0)
 114     {
 115         // Offset pointer if the first column is not the first in points.
 116         begin += pointsOffset;
 117     }
 118     else
 119     {
 120         // Take into account if first column is before the first in points.
 121         firstColumn_ = -pointsOffset;
 122         columnCount -= -pointsOffset;
 123     }
 124     // Decrease column count if there are not enough columns in points.
 125     AnalysisDataValuesRef::const_iterator end = begin + columnCount;
 126     if (pointsOffset + columnCount > points.columnCount())
 127     {
 128         end = points.values().end();
 129     }
 130     values_ = AnalysisDataValuesRef(begin, end);
 131 }
 132
 133
 134 bool AnalysisDataPointSetRef::allPresent() const
 135 {
 136     AnalysisDataValuesRef::const_iterator i;
 137     for (i = values_.begin(); i != values_.end(); ++i)
 138     {
 139         if (!i->isPresent())
 140         {
 141             return false;
 142         }
 143     }
 144     return true;
 145 }
 146
 147
 148 /********************************************************************
 149  * AnalysisDataFrameRef
 150  */
 151
 152 AnalysisDataFrameRef::AnalysisDataFrameRef()
 153 {
 154 }
 155
 156
 157 AnalysisDataFrameRef::AnalysisDataFrameRef(
 158         const AnalysisDataFrameHeader      &header,
 159         const AnalysisDataValuesRef        &values,
 160         const AnalysisDataPointSetInfosRef &pointSets)
 161     : header_(header), values_(values), pointSets_(pointSets)
 162 {
 163     GMX_ASSERT(!pointSets_.empty(), "There must always be a point set");
 164 }
 165
 166
 167 AnalysisDataFrameRef::AnalysisDataFrameRef(
 168         const AnalysisDataFrameHeader               &header,
 169         const std::vector<AnalysisDataValue>        &values,
 170         const std::vector<AnalysisDataPointSetInfo> &pointSets)
 171     : header_(header), values_(values),
 172       pointSets_(pointSets)
 173 {
 174     GMX_ASSERT(!pointSets_.empty(), "There must always be a point set");
 175 }
 176
 177
 178 AnalysisDataFrameRef::AnalysisDataFrameRef(
 179         const AnalysisDataFrameRef &frame, int firstColumn, int columnCount)
 180     : header_(frame.header()),
 181       values_(constArrayRefFromArray(&frame.values_[firstColumn], columnCount)),
 182       pointSets_(frame.pointSets_)
 183 {
 184     // FIXME: This doesn't produce a valid internal state, although it does
 185     // work in some cases. The point sets cannot be correctly managed here, but
 186     // need to be handles by the data proxy class.
 187     GMX_ASSERT(firstColumn >= 0, "Invalid first column");
 188     GMX_ASSERT(columnCount >= 0, "Invalid column count");
 189     GMX_ASSERT(pointSets_.size() == 1U,
 190                "Subsets of frames only supported with simple data");
 191     GMX_ASSERT(firstColumn + columnCount <= ssize(values_),
 192                "Invalid last column");
 193 }
 194
 195
 196 bool AnalysisDataFrameRef::allPresent() const
 197 {
 198     GMX_ASSERT(isValid(), "Invalid data frame accessed");
 199     AnalysisDataValuesRef::const_iterator i;
 200     for (i = values_.begin(); i != values_.end(); ++i)
 201     {
 202         if (!i->isPresent())
 203         {
 204             return false;
 205         }
 206     }
 207     return true;
 208 }
 209
 210 } // namespace gmx