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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 return AnalysisDataFrameRef(
76 AnalysisDataFrameHeader(index, xvalue(index), 0.0),
77 makeConstArrayRef(value_).
78 subArray(index * columnCount(), columnCount()),
79 constArrayRefFromArray(&pointSetInfo_, 1));
84 AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
91 AbstractAnalysisArrayData::setColumnCount(int ncols)
93 GMX_RELEASE_ASSERT(!isAllocated(),
94 "Cannot change column count after data has been allocated");
95 AbstractAnalysisData::setColumnCount(0, ncols);
96 pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
101 AbstractAnalysisArrayData::setRowCount(int rowCount)
103 GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
104 GMX_RELEASE_ASSERT(!isAllocated(),
105 "Cannot change row count after data has been allocated");
106 GMX_RELEASE_ASSERT(bUniformX_ || xvalue_.empty()
107 || rowCount == static_cast<int>(xvalue_.size()),
108 "X axis set with setXAxisValue() does not match the row count");
109 xvalue_.resize(rowCount);
110 if (bUniformX_ && rowCount > rowCount_)
112 for (int i = rowCount_; i < rowCount; ++i)
114 xvalue_[i] = xvalue_[0] + i * xstep_;
117 rowCount_ = rowCount;
122 AbstractAnalysisArrayData::allocateValues()
124 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
125 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
126 "Row and column counts must be set before allocating values");
127 value_.resize(rowCount() * columnCount());
128 std::vector<AnalysisDataValue>::iterator i;
129 for (i = value_.begin(); i != value_.end(); ++i)
137 AbstractAnalysisArrayData::setXAxis(real start, real step)
139 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
143 for (int i = 0; i < rowCount_; ++i)
145 xvalue_[i] = start + i * xstep_;
151 AbstractAnalysisArrayData::setXAxisValue(int row, real value)
153 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
156 GMX_RELEASE_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
158 else if (row >= static_cast<int>(xvalue_.size()))
160 xvalue_.resize(row + 1);
164 xvalue_[row] = value;
169 AbstractAnalysisArrayData::valuesReady()
171 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
178 AnalysisDataModuleManager &modules = moduleManager();
179 modules.notifyDataStart(this);
180 for (int i = 0; i < rowCount(); ++i)
182 AnalysisDataFrameHeader header(i, xvalue(i), 0);
183 modules.notifyFrameStart(header);
184 modules.notifyPointsAdd(
185 AnalysisDataPointSetRef(
186 header, pointSetInfo_,
187 makeConstArrayRef(value_).
188 subArray(i*columnCount(), 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());