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37 * Implements classes in arraydata.h.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
44 #include "arraydata.h"
48 #include "gromacs/analysisdata/dataframe.h"
49 #include "gromacs/analysisdata/datamodulemanager.h"
50 #include "gromacs/utility/exceptions.h"
51 #include "gromacs/utility/gmxassert.h"
56 AbstractAnalysisArrayData::AbstractAnalysisArrayData()
57 : rowCount_(0), pointSetInfo_(0, 0, 0, 0), xstep_(1.0),
58 bUniformX_(true), bReady_(false)
63 AbstractAnalysisArrayData::~AbstractAnalysisArrayData()
69 AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
73 return AnalysisDataFrameRef();
75 std::vector<AnalysisDataValue>::const_iterator begin
76 = value_.begin() + index * columnCount();
77 return AnalysisDataFrameRef(
78 AnalysisDataFrameHeader(index, xvalue(index), 0.0),
79 constArrayRefFromVector<AnalysisDataValue>(begin, begin + columnCount()),
80 constArrayRefFromArray(&pointSetInfo_, 1));
85 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
92 AbstractAnalysisArrayData::setColumnCount(int ncols)
94 GMX_RELEASE_ASSERT(!isAllocated(),
95 "Cannot change column count after data has been allocated");
96 AbstractAnalysisData::setColumnCount(0, ncols);
97 pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
102 AbstractAnalysisArrayData::setRowCount(int rowCount)
104 GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
105 GMX_RELEASE_ASSERT(!isAllocated(),
106 "Cannot change row count after data has been allocated");
107 GMX_RELEASE_ASSERT(bUniformX_ || rowCount_ == 0
108 || rowCount == static_cast<int>(xvalue_.size()),
109 "X axis set with setXAxisValue() does not match the row count");
110 xvalue_.resize(rowCount);
111 if (bUniformX_ && rowCount > rowCount_)
113 for (int i = rowCount_; i < rowCount; ++i)
115 xvalue_[i] = xvalue_[0] + i * xstep_;
118 rowCount_ = rowCount;
123 AbstractAnalysisArrayData::allocateValues()
125 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
126 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
127 "Row and column counts must be set before allocating values");
128 value_.resize(rowCount() * columnCount());
129 std::vector<AnalysisDataValue>::iterator i;
130 for (i = value_.begin(); i != value_.end(); ++i)
138 AbstractAnalysisArrayData::setXAxis(real start, real step)
140 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
144 for (int i = 0; i < rowCount_; ++i)
146 xvalue_[i] = start + i * xstep_;
152 AbstractAnalysisArrayData::setXAxisValue(int row, real value)
154 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
157 GMX_RELEASE_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
159 else if (row >= static_cast<int>(xvalue_.size()))
161 xvalue_.resize(row + 1);
165 xvalue_[row] = value;
170 AbstractAnalysisArrayData::valuesReady()
172 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
179 std::vector<AnalysisDataValue>::const_iterator valueIter = value_.begin();
180 AnalysisDataModuleManager &modules = moduleManager();
181 modules.notifyDataStart(this);
182 for (int i = 0; i < rowCount(); ++i, valueIter += columnCount())
184 AnalysisDataFrameHeader header(i, xvalue(i), 0);
185 modules.notifyFrameStart(header);
186 modules.notifyPointsAdd(
187 AnalysisDataPointSetRef(
188 header, pointSetInfo_,
189 constArrayRefFromVector<AnalysisDataValue>(valueIter,
190 valueIter + columnCount())));
191 modules.notifyFrameFinish(header);
193 modules.notifyDataFinish();
198 AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData *src,
199 AbstractAnalysisArrayData *dest)
201 GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
202 GMX_RELEASE_ASSERT(!dest->isAllocated(),
203 "Destination data must not be allocated");
204 dest->setColumnCount(src->columnCount());
205 dest->setRowCount(src->rowCount());
206 dest->allocateValues();
207 dest->xstep_ = src->xstep_;
208 dest->bUniformX_ = src->bUniformX_;
209 std::copy(src->xvalue_.begin(), src->xvalue_.end(), dest->xvalue_.begin());
210 std::copy(src->value_.begin(), src->value_.end(), dest->value_.begin());