src/gromacs/analysisdata/arraydata.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements classes in arraydata.h.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_analysisdata
  41  */
  42 #include "gmxpre.h"
  43
  44 #include "arraydata.h"
  45
  46 #include <algorithm>
  47
  48 #include "gromacs/analysisdata/dataframe.h"
  49 #include "gromacs/analysisdata/datamodulemanager.h"
  50 #include "gromacs/utility/exceptions.h"
  51 #include "gromacs/utility/gmxassert.h"
  52
  53 namespace gmx
  54 {
  55
  56 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
  57     : rowCount_(0), pointSetInfo_(0, 0, 0, 0), xstep_(1.0),
  58       bUniformX_(true), bReady_(false)
  59 {
  60     xvalue_.push_back(0);
  61 }
  62
  63 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
  64 {
  65 }
  66
  67
  68 AnalysisDataFrameRef
  69 AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
  70 {
  71     if (!isAllocated())
  72     {
  73         return AnalysisDataFrameRef();
  74     }
  75     return AnalysisDataFrameRef(
  76             AnalysisDataFrameHeader(index, xvalue(index), 0.0),
  77             makeConstArrayRef(value_).
  78                 subArray(index * columnCount(), columnCount()),
  79             constArrayRefFromArray(&pointSetInfo_, 1));
  80 }
  81
  82
  83 bool
  84 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
  85 {
  86     return true;
  87 }
  88
  89
  90 void
  91 AbstractAnalysisArrayData::setColumnCount(int ncols)
  92 {
  93     GMX_RELEASE_ASSERT(!isAllocated(),
  94                        "Cannot change column count after data has been allocated");
  95     AbstractAnalysisData::setColumnCount(0, ncols);
  96     pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
  97 }
  98
  99
 100 void
 101 AbstractAnalysisArrayData::setRowCount(int rowCount)
 102 {
 103     GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
 104     GMX_RELEASE_ASSERT(!isAllocated(),
 105                        "Cannot change row count after data has been allocated");
 106     GMX_RELEASE_ASSERT(bUniformX_ || xvalue_.empty()
 107                        || rowCount == ssize(xvalue_),
 108                        "X axis set with setXAxisValue() does not match the row count");
 109     xvalue_.resize(rowCount);
 110     if (bUniformX_ && rowCount > rowCount_)
 111     {
 112         for (int i = rowCount_; i < rowCount; ++i)
 113         {
 114             xvalue_[i] = xvalue_[0] + i * xstep_;
 115         }
 116     }
 117     rowCount_ = rowCount;
 118 }
 119
 120
 121 void
 122 AbstractAnalysisArrayData::allocateValues()
 123 {
 124     GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
 125     GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
 126                        "Row and column counts must be set before allocating values");
 127     value_.resize(rowCount() * columnCount());
 128     std::vector<AnalysisDataValue>::iterator i;
 129     for (i = value_.begin(); i != value_.end(); ++i)
 130     {
 131         i->setValue(0.0);
 132     }
 133 }
 134
 135
 136 void
 137 AbstractAnalysisArrayData::setXAxis(real start, real step)
 138 {
 139     GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
 140     xvalue_[0] = start;
 141     xstep_     = step;
 142     bUniformX_ = true;
 143     for (int i = 0; i < rowCount_; ++i)
 144     {
 145         xvalue_[i] = start + i * xstep_;
 146     }
 147 }
 148
 149
 150 void
 151 AbstractAnalysisArrayData::setXAxisValue(int row, real value)
 152 {
 153     GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
 154     if (rowCount_ > 0)
 155     {
 156         GMX_RELEASE_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
 157     }
 158     else if (row >= ssize(xvalue_))
 159     {
 160         xvalue_.resize(row + 1);
 161     }
 162     bUniformX_   = false;
 163     xstep_       = 0.0;
 164     xvalue_[row] = value;
 165 }
 166
 167
 168 void
 169 AbstractAnalysisArrayData::valuesReady()
 170 {
 171     GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
 172     if (bReady_)
 173     {
 174         return;
 175     }
 176     bReady_ = true;
 177
 178     AnalysisDataModuleManager                     &modules   = moduleManager();
 179     modules.notifyDataStart(this);
 180     for (int i = 0; i < rowCount(); ++i)
 181     {
 182         AnalysisDataFrameHeader header(i, xvalue(i), 0);
 183         modules.notifyFrameStart(header);
 184         modules.notifyPointsAdd(
 185                 AnalysisDataPointSetRef(
 186                         header, pointSetInfo_,
 187                         makeConstArrayRef(value_).
 188                             subArray(i*columnCount(), columnCount())));
 189         modules.notifyFrameFinish(header);
 190     }
 191     modules.notifyDataFinish();
 192 }
 193
 194
 195 void
 196 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
 197                                         AbstractAnalysisArrayData       *dest)
 198 {
 199     GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
 200     GMX_RELEASE_ASSERT(!dest->isAllocated(),
 201                        "Destination data must not be allocated");
 202     dest->setColumnCount(src->columnCount());
 203     dest->setRowCount(src->rowCount());
 204     dest->allocateValues();
 205     dest->xstep_     = src->xstep_;
 206     dest->bUniformX_ = src->bUniformX_;
 207     std::copy(src->xvalue_.begin(), src->xvalue_.end(), dest->xvalue_.begin());
 208     std::copy(src->value_.begin(), src->value_.end(), dest->value_.begin());
 209 }
 210
 211 } // namespace gmx