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33 * Implements classes in arraydata.h.
35 * \author Teemu Murtola <teemu.murtola@cbr.su.se>
36 * \ingroup module_analysisdata
38 #include "gromacs/analysisdata/arraydata.h"
42 #include "gromacs/analysisdata/dataframe.h"
43 #include "gromacs/utility/exceptions.h"
44 #include "gromacs/utility/gmxassert.h"
49 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
50 : _nrows(0), _xstart(0.0), _xstep(1.0), _bReady(false)
54 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
60 AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
64 return AnalysisDataFrameRef();
66 std::vector<AnalysisDataValue>::const_iterator begin
67 = _value.begin() + index * columnCount();
68 return AnalysisDataFrameRef(
69 AnalysisDataFrameHeader(index, xvalue(index), 0.0),
70 AnalysisDataValuesRef(begin, begin + columnCount()));
75 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
82 AbstractAnalysisArrayData::setColumnCount(int ncols)
84 GMX_RELEASE_ASSERT(!isAllocated(),
85 "Cannot change column count after data has been allocated");
86 AbstractAnalysisData::setColumnCount(ncols);
91 AbstractAnalysisArrayData::setRowCount(int nrows)
93 GMX_RELEASE_ASSERT(nrows > 0, "Invalid number of rows");
94 GMX_RELEASE_ASSERT(!isAllocated(),
95 "Cannot change row count after data has been allocated");
101 AbstractAnalysisArrayData::allocateValues()
103 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
104 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
105 "Row and column counts must be set before allocating values");
106 _value.resize(rowCount() * columnCount());
107 std::vector<AnalysisDataValue>::iterator i;
108 for (i = _value.begin(); i != _value.end(); ++i)
116 AbstractAnalysisArrayData::setXAxis(real start, real step)
118 GMX_RELEASE_ASSERT(!_bReady, "X axis cannot be set after data is finished");
125 AbstractAnalysisArrayData::valuesReady()
127 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
134 std::vector<AnalysisDataValue>::const_iterator valueIter = _value.begin();
136 for (int i = 0; i < rowCount(); ++i, valueIter += columnCount())
138 AnalysisDataFrameHeader header(i, xvalue(i), 0);
139 notifyFrameStart(header);
140 notifyPointsAdd(AnalysisDataPointSetRef(header, 0,
141 AnalysisDataValuesRef(valueIter,
142 valueIter + columnCount())));
143 notifyFrameFinish(header);
150 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
151 AbstractAnalysisArrayData *dest)
153 GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
154 GMX_RELEASE_ASSERT(!dest->isAllocated(),
155 "Destination data must not be allocated");
156 dest->setColumnCount(src->columnCount());
157 dest->setRowCount(src->rowCount());
158 dest->allocateValues();
159 dest->setXAxis(src->xstart(), src->xstep());
160 std::copy(src->_value.begin(), src->_value.end(), dest->_value.begin());