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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/fatalerror/exceptions.h"
43 #include "gromacs/fatalerror/gmxassert.h"
48 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
49 : _nrows(0), _xstart(0.0), _xstep(1.0), _bReady(false)
53 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
59 AbstractAnalysisArrayData::getDataWErr(int index, real *x, real *dx,
60 const real **y, const real **dy,
61 const bool **present) const
65 index += frameCount() - 1;
71 if (index >= frameCount())
85 *y = &_value[index * columnCount()];
102 AbstractAnalysisArrayData::requestStorage(int /*nframes*/)
109 AbstractAnalysisArrayData::setColumnCount(int ncols)
111 GMX_RELEASE_ASSERT(!isAllocated(),
112 "Cannot change column count after data has been allocated");
113 AbstractAnalysisData::setColumnCount(ncols);
118 AbstractAnalysisArrayData::setRowCount(int nrows)
120 GMX_RELEASE_ASSERT(nrows > 0, "Invalid number of rows");
121 GMX_RELEASE_ASSERT(!isAllocated(),
122 "Cannot change row count after data has been allocated");
128 AbstractAnalysisArrayData::allocateValues()
130 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
131 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
132 "Row and column counts must be set before allocating values");
133 _value.resize(rowCount() * columnCount());
138 AbstractAnalysisArrayData::setXAxis(real start, real step)
140 GMX_RELEASE_ASSERT(!_bReady, "X axis cannot be set after data is finished");
147 AbstractAnalysisArrayData::valuesReady()
149 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
157 for (int i = 0; i < rowCount(); ++i)
159 notifyFrameStart(xvalue(i), 0);
160 notifyPointsAdd(0, columnCount(), &_value[i * columnCount()],
169 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
170 AbstractAnalysisArrayData *dest)
172 GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
173 GMX_RELEASE_ASSERT(!dest->isAllocated(),
174 "Destination data must not be allocated");
175 dest->setColumnCount(src->columnCount());
176 dest->setRowCount(src->rowCount());
177 dest->allocateValues();
178 dest->setXAxis(src->xstart(), src->xstep());
179 std::copy(src->_value.begin(), src->_value.end(), dest->_value.begin());