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