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37 * Implements gmx::AnalysisDataLifetimeModule.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
52 #include "gromacs/analysisdata/dataframe.h"
53 #include "gromacs/analysisdata/datastorage.h"
58 /********************************************************************
59 * AnalysisDataLifetimeModule
63 * Private implementation class for AnalysisDataLifetimeModule.
65 * \ingroup module_analysisdata
67 class AnalysisDataLifetimeModule::Impl
70 //! Container type for storing a histogram during the calculation.
71 typedef std::deque<int> LifetimeHistogram;
73 //! Initializes the implementation class with empty/default values.
74 Impl() : firstx_(0.0), lastx_(0.0), frameCount_(0), bCumulative_(false) {}
77 * Increments a lifetime histogram with a single lifetime.
79 * \param[in] dataSet Index of the histogram to increment.
80 * \param[in] lifetime Lifetime to add to the histogram.
82 void addLifetime(int dataSet, int lifetime)
86 LifetimeHistogram& histogram = lifetimeHistograms_[dataSet];
87 if (histogram.size() < static_cast<unsigned>(lifetime))
89 histogram.resize(lifetime, 0);
91 ++histogram[lifetime - 1];
95 //! X value of the first frame (used for determining output spacing).
97 //! X value of the last frame (used for determining output spacing).
99 //! Total number of frames (used for normalization and output spacing).
101 //! Whether to add subintervals of longer intervals explicitly.
104 * Length of current continuously present interval for each data column.
106 * While frame N has been processed, stores the length of an interval
107 * for each data column where that column has been continuously present
108 * up to and including frame N.
110 std::vector<std::vector<int>> currentLifetimes_;
112 * Accumulated lifetime histograms for each data set.
114 std::vector<LifetimeHistogram> lifetimeHistograms_;
117 AnalysisDataLifetimeModule::AnalysisDataLifetimeModule() : impl_(new Impl()) {}
119 AnalysisDataLifetimeModule::~AnalysisDataLifetimeModule() {}
121 void AnalysisDataLifetimeModule::setCumulative(bool bCumulative)
123 impl_->bCumulative_ = bCumulative;
126 int AnalysisDataLifetimeModule::flags() const
128 return efAllowMulticolumn | efAllowMissing | efAllowMultipleDataSets;
131 void AnalysisDataLifetimeModule::dataStarted(AbstractAnalysisData* data)
133 impl_->currentLifetimes_.reserve(data->dataSetCount());
134 impl_->lifetimeHistograms_.reserve(data->dataSetCount());
135 for (int i = 0; i < data->dataSetCount(); ++i)
137 impl_->currentLifetimes_.emplace_back(data->columnCount(i), 0);
138 impl_->lifetimeHistograms_.emplace_back();
142 void AnalysisDataLifetimeModule::frameStarted(const AnalysisDataFrameHeader& header)
144 if (header.index() == 0)
146 impl_->firstx_ = header.x();
148 impl_->lastx_ = header.x();
149 ++impl_->frameCount_;
150 // TODO: Check the input for even spacing.
153 void AnalysisDataLifetimeModule::pointsAdded(const AnalysisDataPointSetRef& points)
155 const int dataSet = points.dataSetIndex();
156 // This assumption is strictly not necessary, but this is how the
157 // framework works currently, and makes the code below simpler.
158 GMX_ASSERT(points.firstColumn() == 0
159 && points.lastColumn() == ssize(impl_->currentLifetimes_[dataSet]) - 1,
160 "Point set should cover all columns");
161 for (int i = 0; i < points.columnCount(); ++i)
163 // TODO: Perhaps add control over how this is determined?
164 const bool bPresent = points.present(i) && points.y(i) > 0.0;
167 ++impl_->currentLifetimes_[dataSet][i];
169 else if (impl_->currentLifetimes_[dataSet][i] > 0)
171 impl_->addLifetime(dataSet, impl_->currentLifetimes_[dataSet][i]);
172 impl_->currentLifetimes_[dataSet][i] = 0;
177 void AnalysisDataLifetimeModule::frameFinished(const AnalysisDataFrameHeader& /*header*/) {}
179 void AnalysisDataLifetimeModule::dataFinished()
181 // Need to process the elements present in the last frame explicitly.
182 for (size_t i = 0; i < impl_->currentLifetimes_.size(); ++i)
184 for (size_t j = 0; j < impl_->currentLifetimes_[i].size(); ++j)
186 impl_->addLifetime(i, impl_->currentLifetimes_[i][j]);
189 impl_->currentLifetimes_.clear();
191 if (impl_->bCumulative_)
193 // Sum up subintervals of longer intervals into the histograms
194 // if explicitly requested.
195 std::vector<Impl::LifetimeHistogram>::iterator histogram;
196 for (histogram = impl_->lifetimeHistograms_.begin();
197 histogram != impl_->lifetimeHistograms_.end(); ++histogram)
199 Impl::LifetimeHistogram::iterator shorter, longer;
200 for (shorter = histogram->begin(); shorter != histogram->end(); ++shorter)
202 int subIntervalCount = 2;
203 for (longer = shorter + 1; longer != histogram->end(); ++longer, ++subIntervalCount)
205 // Interval of length shorter contains (longer - shorter + 1)
206 // continuous intervals of length longer.
207 *shorter += subIntervalCount * (*longer);
213 // X spacing is determined by averaging from the first and last frame
214 // instead of first two frames to avoid rounding issues.
216 (impl_->frameCount_ > 1) ? (impl_->lastx_ - impl_->firstx_) / (impl_->frameCount_ - 1) : 0.0;
217 setXAxis(0.0, spacing);
219 // Determine output dimensionality to cover all the histograms.
220 setColumnCount(impl_->lifetimeHistograms_.size());
221 std::vector<Impl::LifetimeHistogram>::const_iterator histogram;
222 size_t maxLifetime = 1;
223 for (histogram = impl_->lifetimeHistograms_.begin();
224 histogram != impl_->lifetimeHistograms_.end(); ++histogram)
226 maxLifetime = std::max(maxLifetime, histogram->size());
228 setRowCount(maxLifetime);
230 // Fill up the output data from the histograms.
233 for (histogram = impl_->lifetimeHistograms_.begin();
234 histogram != impl_->lifetimeHistograms_.end(); ++histogram, ++column)
237 Impl::LifetimeHistogram::const_iterator i;
238 for (i = histogram->begin(); i != histogram->end(); ++i, ++row)
240 // Normalize by the number of frames, taking into account the
241 // length of the interval (interval of length N cannot start in
242 // N-1 last frames). row is always smaller than frameCount_
243 // because of the histograms have at most frameCount_ entries.
244 const real normalized = *i / static_cast<real>(impl_->frameCount_ - row);
245 value(row, column).setValue(normalized);
247 // Pad the rest of the histogram with zeros to match the longest
249 for (; row < rowCount(); ++row)
251 value(row, column).setValue(0.0);
254 impl_->lifetimeHistograms_.clear();