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37 * Implements classes in arraydata.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
42 #include "gromacs/analysisdata/arraydata.h"
46 #include "gromacs/analysisdata/dataframe.h"
47 #include "gromacs/utility/exceptions.h"
48 #include "gromacs/utility/gmxassert.h"
53 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
54 : rowCount_(0), pointSetInfo_(0, 0, 0, 0), xstart_(0.0), xstep_(1.0),
59 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
65 AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
69 return AnalysisDataFrameRef();
71 std::vector<AnalysisDataValue>::const_iterator begin
72 = value_.begin() + index * columnCount();
73 return AnalysisDataFrameRef(
74 AnalysisDataFrameHeader(index, xvalue(index), 0.0),
75 AnalysisDataValuesRef(begin, begin + columnCount()),
76 AnalysisDataPointSetInfosRef(&pointSetInfo_, 1));
81 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
88 AbstractAnalysisArrayData::setColumnCount(int ncols)
90 GMX_RELEASE_ASSERT(!isAllocated(),
91 "Cannot change column count after data has been allocated");
92 AbstractAnalysisData::setColumnCount(0, ncols);
93 pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
98 AbstractAnalysisArrayData::setRowCount(int rowCount)
100 GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
101 GMX_RELEASE_ASSERT(!isAllocated(),
102 "Cannot change row count after data has been allocated");
103 rowCount_ = rowCount;
108 AbstractAnalysisArrayData::allocateValues()
110 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
111 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
112 "Row and column counts must be set before allocating values");
113 value_.resize(rowCount() * columnCount());
114 std::vector<AnalysisDataValue>::iterator i;
115 for (i = value_.begin(); i != value_.end(); ++i)
123 AbstractAnalysisArrayData::setXAxis(real start, real step)
125 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
132 AbstractAnalysisArrayData::valuesReady()
134 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
141 std::vector<AnalysisDataValue>::const_iterator valueIter = value_.begin();
143 for (int i = 0; i < rowCount(); ++i, valueIter += columnCount())
145 AnalysisDataFrameHeader header(i, xvalue(i), 0);
146 notifyFrameStart(header);
148 AnalysisDataPointSetRef(
149 header, pointSetInfo_,
150 AnalysisDataValuesRef(valueIter,
151 valueIter + columnCount())));
152 notifyFrameFinish(header);
159 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
160 AbstractAnalysisArrayData *dest)
162 GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
163 GMX_RELEASE_ASSERT(!dest->isAllocated(),
164 "Destination data must not be allocated");
165 dest->setColumnCount(src->columnCount());
166 dest->setRowCount(src->rowCount());
167 dest->allocateValues();
168 dest->setXAxis(src->xstart(), src->xstep());
169 std::copy(src->value_.begin(), src->value_.end(), dest->value_.begin());