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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() :
58 pointSetInfo_(0, 0, 0, 0),
66 AbstractAnalysisArrayData::~AbstractAnalysisArrayData() {}
69 AnalysisDataFrameRef AbstractAnalysisArrayData::tryGetDataFrameInternal(int index) const
73 return AnalysisDataFrameRef();
75 return AnalysisDataFrameRef(AnalysisDataFrameHeader(index, xvalue(index), 0.0),
76 makeConstArrayRef(value_).subArray(index * columnCount(), columnCount()),
77 constArrayRefFromArray(&pointSetInfo_, 1));
81 bool AbstractAnalysisArrayData::requestStorageInternal(int /*nframes*/)
87 void AbstractAnalysisArrayData::setColumnCount(int ncols)
89 GMX_RELEASE_ASSERT(!isAllocated(), "Cannot change column count after data has been allocated");
90 AbstractAnalysisData::setColumnCount(0, ncols);
91 pointSetInfo_ = AnalysisDataPointSetInfo(0, ncols, 0, 0);
95 void AbstractAnalysisArrayData::setRowCount(int rowCount)
97 GMX_RELEASE_ASSERT(rowCount > 0, "Invalid number of rows");
98 GMX_RELEASE_ASSERT(!isAllocated(), "Cannot change row count after data has been allocated");
99 GMX_RELEASE_ASSERT(bUniformX_ || xvalue_.empty() || rowCount == ssize(xvalue_),
100 "X axis set with setXAxisValue() does not match the row count");
101 xvalue_.resize(rowCount);
102 if (bUniformX_ && rowCount > rowCount_)
104 for (int i = rowCount_; i < rowCount; ++i)
106 xvalue_[i] = xvalue_[0] + i * xstep_;
109 rowCount_ = rowCount;
113 void AbstractAnalysisArrayData::allocateValues()
115 GMX_RELEASE_ASSERT(!isAllocated(), "Can only allocate values once");
116 GMX_RELEASE_ASSERT(rowCount() > 0 && columnCount() > 0,
117 "Row and column counts must be set before allocating values");
118 value_.resize(rowCount() * columnCount());
119 std::vector<AnalysisDataValue>::iterator i;
120 for (i = value_.begin(); i != value_.end(); ++i)
127 void AbstractAnalysisArrayData::setXAxis(real start, real step)
129 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
133 for (int i = 0; i < rowCount_; ++i)
135 xvalue_[i] = start + i * xstep_;
140 void AbstractAnalysisArrayData::setXAxisValue(int row, real value)
142 GMX_RELEASE_ASSERT(!bReady_, "X axis cannot be set after data is finished");
145 GMX_RELEASE_ASSERT(row >= 0 && row < rowCount(), "Row index out of range");
147 else if (row >= ssize(xvalue_))
149 xvalue_.resize(row + 1);
153 xvalue_[row] = value;
157 void AbstractAnalysisArrayData::valuesReady()
159 GMX_RELEASE_ASSERT(isAllocated(), "There must be some data");
166 AnalysisDataModuleManager& modules = moduleManager();
167 modules.notifyDataStart(this);
168 for (int i = 0; i < rowCount(); ++i)
170 AnalysisDataFrameHeader header(i, xvalue(i), 0);
171 modules.notifyFrameStart(header);
172 modules.notifyPointsAdd(AnalysisDataPointSetRef(
173 header, pointSetInfo_,
174 makeConstArrayRef(value_).subArray(i * columnCount(), columnCount())));
175 modules.notifyFrameFinish(header);
177 modules.notifyDataFinish();
181 void AbstractAnalysisArrayData::copyContents(const AbstractAnalysisArrayData* src,
182 AbstractAnalysisArrayData* dest)
184 GMX_RELEASE_ASSERT(src->isAllocated(), "Source data must not be empty");
185 GMX_RELEASE_ASSERT(!dest->isAllocated(), "Destination data must not be allocated");
186 dest->setColumnCount(src->columnCount());
187 dest->setRowCount(src->rowCount());
188 dest->allocateValues();
189 dest->xstep_ = src->xstep_;
190 dest->bUniformX_ = src->bUniformX_;
191 std::copy(src->xvalue_.begin(), src->xvalue_.end(), dest->xvalue_.begin());
192 std::copy(src->value_.begin(), src->value_.end(), dest->value_.begin());