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37 * Implements gmx::AnalysisDataAverageModule.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
51 #include "gromacs/analysisdata/dataframe.h"
52 #include "gromacs/analysisdata/datastorage.h"
54 #include "frameaverager.h"
59 /********************************************************************
60 * AnalysisDataAverageModule
63 class AnalysisDataAverageModule::Impl
66 Impl() : bDataSets_(false) {}
68 //! Averaging helper objects for each input data set.
69 std::vector<AnalysisDataFrameAverager> averagers_;
70 //! Whether to average all columns in a data set into a single value.
74 AnalysisDataAverageModule::AnalysisDataAverageModule() : impl_(new Impl()) {}
76 AnalysisDataAverageModule::~AnalysisDataAverageModule() {}
78 void AnalysisDataAverageModule::setAverageDataSets(bool bDataSets)
80 impl_->bDataSets_ = bDataSets;
83 int AnalysisDataAverageModule::flags() const
85 return efAllowMultipoint | efAllowMulticolumn | efAllowMissing | efAllowMultipleDataSets;
88 void AnalysisDataAverageModule::dataStarted(AbstractAnalysisData* data)
90 if (impl_->bDataSets_)
93 setRowCount(data->dataSetCount());
94 impl_->averagers_.resize(1);
95 impl_->averagers_[0].setColumnCount(data->dataSetCount());
99 setColumnCount(data->dataSetCount());
100 impl_->averagers_.resize(data->dataSetCount());
102 for (int i = 0; i < data->dataSetCount(); ++i)
104 impl_->averagers_[i].setColumnCount(data->columnCount(i));
105 rowCount = std::max(rowCount, data->columnCount(i));
107 setRowCount(rowCount);
111 void AnalysisDataAverageModule::frameStarted(const AnalysisDataFrameHeader& /*header*/) {}
113 void AnalysisDataAverageModule::pointsAdded(const AnalysisDataPointSetRef& points)
115 if (impl_->bDataSets_)
117 const int dataSet = points.dataSetIndex();
118 for (int i = 0; i < points.columnCount(); ++i)
120 if (points.present(i))
122 impl_->averagers_[0].addValue(dataSet, points.y(i));
128 impl_->averagers_[points.dataSetIndex()].addPoints(points);
132 void AnalysisDataAverageModule::frameFinished(const AnalysisDataFrameHeader& /*header*/) {}
134 void AnalysisDataAverageModule::dataFinished()
137 for (int i = 0; i < columnCount(); ++i)
139 impl_->averagers_[i].finish();
141 for (; j < impl_->averagers_[i].columnCount(); ++j)
143 value(j, i).setValue(impl_->averagers_[i].average(j),
144 std::sqrt(impl_->averagers_[i].variance(j)));
146 for (; j < rowCount(); ++j)
148 value(j, i).setValue(0.0, 0.0, false);
154 real AnalysisDataAverageModule::average(int dataSet, int column) const
156 if (impl_->bDataSets_)
158 GMX_ASSERT(column == 0, "Column should be zero with setAverageDataSets(true)");
159 std::swap(dataSet, column);
161 return value(column, dataSet).value();
164 real AnalysisDataAverageModule::standardDeviation(int dataSet, int column) const
166 if (impl_->bDataSets_)
168 GMX_ASSERT(column == 0, "Column should be zero with setAverageDataSets(true)");
169 std::swap(dataSet, column);
171 return value(column, dataSet).error();
174 int AnalysisDataAverageModule::sampleCount(int dataSet, int column) const
176 if (impl_->bDataSets_)
178 GMX_ASSERT(column == 0, "Column should be zero with setAverageDataSets(true)");
179 std::swap(dataSet, column);
181 return impl_->averagers_[dataSet].sampleCount(column);
185 /********************************************************************
186 * AnalysisDataFrameAverageModule
189 class AnalysisDataFrameAverageModule::Impl
192 //! Storage implementation object.
193 AnalysisDataStorage storage_;
194 //! Number of samples in a frame for each data set.
195 std::vector<int> sampleCount_;
198 AnalysisDataFrameAverageModule::AnalysisDataFrameAverageModule() : impl_(new Impl()) {}
200 AnalysisDataFrameAverageModule::~AnalysisDataFrameAverageModule() {}
202 int AnalysisDataFrameAverageModule::frameCount() const
204 return impl_->storage_.frameCount();
207 int AnalysisDataFrameAverageModule::flags() const
209 return efAllowMultipoint | efAllowMulticolumn | efAllowMissing | efAllowMultipleDataSets;
212 void AnalysisDataFrameAverageModule::dataStarted(AbstractAnalysisData* data)
214 setColumnCount(0, data->dataSetCount());
215 impl_->sampleCount_.resize(data->dataSetCount());
216 impl_->storage_.startDataStorage(this, &moduleManager());
219 void AnalysisDataFrameAverageModule::frameStarted(const AnalysisDataFrameHeader& header)
221 AnalysisDataStorageFrame& frame = impl_->storage_.startFrame(header);
222 for (int i = 0; i < columnCount(); ++i)
224 impl_->sampleCount_[i] = 0;
225 frame.setValue(i, 0.0);
229 void AnalysisDataFrameAverageModule::pointsAdded(const AnalysisDataPointSetRef& points)
231 const int dataSet = points.dataSetIndex();
232 AnalysisDataStorageFrame& frame = impl_->storage_.currentFrame(points.frameIndex());
233 for (int i = 0; i < points.columnCount(); ++i)
235 if (points.present(i))
237 // TODO: Consider using AnalysisDataFrameAverager
238 const real y = points.y(i);
239 const real delta = y - frame.value(dataSet);
240 impl_->sampleCount_[dataSet] += 1;
241 frame.value(dataSet) += delta / impl_->sampleCount_[dataSet];
246 void AnalysisDataFrameAverageModule::frameFinished(const AnalysisDataFrameHeader& header)
248 impl_->storage_.finishFrame(header.index());
251 void AnalysisDataFrameAverageModule::dataFinished()
253 impl_->storage_.finishDataStorage();
256 AnalysisDataFrameRef AnalysisDataFrameAverageModule::tryGetDataFrameInternal(int index) const
258 return impl_->storage_.tryGetDataFrame(index);
261 bool AnalysisDataFrameAverageModule::requestStorageInternal(int nframes)
263 return impl_->storage_.requestStorage(nframes);