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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/analysisdata/datamodulemanager.h"
48 #include "gromacs/utility/exceptions.h"
49 #include "gromacs/utility/gmxassert.h"
54 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
55 : rowCount_(0), pointSetInfo_(0, 0, 0, 0), xstep_(1.0),
56 bUniformX_(true), bReady_(false)
61 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
67 AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
71 return AnalysisDataFrameRef();
73 std::vector<AnalysisDataValue>::const_iterator begin
74 = value_.begin() + index * columnCount();
75 return AnalysisDataFrameRef(
76 AnalysisDataFrameHeader(index, xvalue(index), 0.0),
77 AnalysisDataValuesRef(begin, begin + columnCount()),
78 AnalysisDataPointSetInfosRef(&pointSetInfo_, 1));
83 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
90 AbstractAnalysisArrayData::setColumnCount(int ncols)
92 GMX_RELEASE_ASSERT(!isAllocated(),
93 "Cannot change column count after data has been allocated");
94 AbstractAnalysisData::setColumnCount(0, ncols);
95 pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
100 AbstractAnalysisArrayData::setRowCount(int rowCount)
102 GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
103 GMX_RELEASE_ASSERT(!isAllocated(),
104 "Cannot change row count after data has been allocated");
105 GMX_RELEASE_ASSERT(bUniformX_ || rowCount_ == 0
106 || rowCount == static_cast<int>(xvalue_.size()),
107 "X axis set with setXAxisValue() does not match the row count");
108 xvalue_.resize(rowCount);
109 if (bUniformX_ && rowCount > rowCount_)
111 for (int i = rowCount_; i < rowCount; ++i)
113 xvalue_[i] = xvalue_[0] + i * xstep_;
116 rowCount_ = rowCount;
121 AbstractAnalysisArrayData::allocateValues()
123 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
124 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
125 "Row and column counts must be set before allocating values");
126 value_.resize(rowCount() * columnCount());
127 std::vector<AnalysisDataValue>::iterator i;
128 for (i = value_.begin(); i != value_.end(); ++i)
136 AbstractAnalysisArrayData::setXAxis(real start, real step)
138 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
142 for (int i = 0; i < rowCount_; ++i)
144 xvalue_[i] = start + i * xstep_;
150 AbstractAnalysisArrayData::setXAxisValue(int row, real value)
152 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
155 GMX_RELEASE_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
157 else if (row >= static_cast<int>(xvalue_.size()))
159 xvalue_.resize(row + 1);
163 xvalue_[row] = value;
168 AbstractAnalysisArrayData::valuesReady()
170 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
177 std::vector<AnalysisDataValue>::const_iterator valueIter = value_.begin();
178 AnalysisDataModuleManager &modules = moduleManager();
179 modules.notifyDataStart(this);
180 for (int i = 0; i < rowCount(); ++i, valueIter += columnCount())
182 AnalysisDataFrameHeader header(i, xvalue(i), 0);
183 modules.notifyFrameStart(header);
184 modules.notifyPointsAdd(
185 AnalysisDataPointSetRef(
186 header, pointSetInfo_,
187 AnalysisDataValuesRef(valueIter,
188 valueIter + columnCount())));
189 modules.notifyFrameFinish(header);
191 modules.notifyDataFinish();
196 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
197 AbstractAnalysisArrayData *dest)
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());