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37 * Declares analysis data modules for calculating histograms.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_analysisdata
43 #ifndef GMX_ANALYSISDATA_MODULES_HISTOGRAM_H
44 #define GMX_ANALYSISDATA_MODULES_HISTOGRAM_H
46 #include <boost/shared_ptr.hpp>
48 #include "gromacs/analysisdata/abstractdata.h"
49 #include "gromacs/analysisdata/arraydata.h"
50 #include "gromacs/analysisdata/datamodule.h"
55 class AnalysisHistogramSettings;
58 * Provides "named parameter" idiom for constructing histograms.
60 * \see histogramFromBins()
61 * \see histogramFromRange()
63 * Methods in this class do not throw.
66 * \ingroup module_analysisdata
68 class AnalysisHistogramSettingsInitializer
72 * Creates an empty initializer.
74 * Should not be called directly, but histogramFromRange() or
75 * histogramFromBins() should be used instead.
77 AnalysisHistogramSettingsInitializer();
80 * Sets the first bin location.
82 * Typically should not be called directly, but through
83 * histogramFromBins().
85 AnalysisHistogramSettingsInitializer &start(real min)
86 { min_ = min; return *this; }
88 * Sets the number of bins in the histogram.
90 * If only the first bin location is specified, this value is required
91 * (and automatically provided if histogramFromBins() is used).
92 * If both the first and last bins are specified, either this value or
93 * binWidth() is required.
95 AnalysisHistogramSettingsInitializer &binCount(int binCount)
96 { binCount_ = binCount; return *this; }
98 * Sets the first and last bin locations.
100 * Typically should not be called directly, but through
101 * histogramFromRange().
103 AnalysisHistogramSettingsInitializer &range(real min, real max)
104 { min_ = min; max_ = max; return *this; }
106 * Sets the bin width of the histogram.
108 * If only the first bin location is specified, this value is required
109 * (and automatically provided if histogramFromBins() is used).
110 * If both the first and last bins are specified, either this value or
111 * binCount() is required.
112 * If a bin width is provided with both first and last bin locations,
113 * and the given bin width does not divide the range exactly, the last
114 * bin location is adjusted to match.
116 AnalysisHistogramSettingsInitializer &binWidth(real binWidth)
117 { binWidth_ = binWidth; return *this; }
119 * Indicate that first and last bin locations to specify bin centers.
121 * If set, the first and last bin locations are interpreted as bin
123 * If not set (the default), the first and last bin locations are
124 * interpreted as the edges of the whole histogram.
126 * Cannot be specified together with roundRange().
128 AnalysisHistogramSettingsInitializer &integerBins(bool enabled = true)
129 { bIntegerBins_ = enabled; return *this; }
131 * Round first and last bin locations.
133 * If set, the resulting histogram will cover the range specified, but
134 * the actual bin locations will be rounded such that the edges fall
135 * on multiples of the bin width.
136 * Only implemented when both first and last bin location and bin width
138 * Cannot be specified together with integerBins() or with binCount().
140 AnalysisHistogramSettingsInitializer &roundRange(bool enabled = true)
141 { bRoundRange_ = enabled; return *this; }
143 * Sets the histogram to match all values.
145 * If set, the histogram behaves as if the bins at the ends extended to
148 AnalysisHistogramSettingsInitializer &includeAll(bool enabled = true)
149 { bIncludeAll_ = enabled; return *this; }
160 friend class AnalysisHistogramSettings;
164 * Initializes a histogram using a range and a bin width.
170 inline AnalysisHistogramSettingsInitializer
171 histogramFromRange(real min, real max)
173 return AnalysisHistogramSettingsInitializer().range(min, max);
177 * Initializes a histogram using bin width and the number of bins.
183 inline AnalysisHistogramSettingsInitializer
184 histogramFromBins(real start, int nbins, real binwidth)
186 return AnalysisHistogramSettingsInitializer()
187 .start(start).binCount(nbins).binWidth(binwidth);
192 * Contains parameters that specify histogram bin locations.
194 * Methods in this class do not throw.
197 * \ingroup module_analysisdata
199 class AnalysisHistogramSettings
202 //! Initializes undefined parameters.
203 AnalysisHistogramSettings();
205 * Initializes parameters based on a named parameter object.
207 * This constructor is not explicit to allow initialization of
208 * histograms directly from AnalysisHistogramSettingsInitializer:
210 gmx::AnalysisDataSimpleHistogramModule *hist =
211 new gmx::AnalysisDataSimpleHistogramModule(
212 histogramFromRange(0.0, 5.0).binWidth(0.5));
215 AnalysisHistogramSettings(const AnalysisHistogramSettingsInitializer &settings);
217 //! Returns the left edge of the first bin.
218 real firstEdge() const { return firstEdge_; }
219 //! Returns the right edge of the first bin.
220 real lastEdge() const { return lastEdge_; }
221 //! Returns the number of bins in the histogram.
222 int binCount() const { return binCount_; }
223 //! Returns the width of a bin in the histogram.
224 real binWidth() const { return binWidth_; }
225 //! Whether values beyond the edges are mapped to the edge bins.
226 bool includeAll() const { return bAll_; }
227 //! Returns a zero-based bin index for a value, or -1 if not in range.
228 int findBin(real y) const;
234 real inverseBinWidth_;
240 class AbstractAverageHistogram;
242 //! Smart pointer to manage an AbstractAverageHistogram object.
243 typedef boost::shared_ptr<AbstractAverageHistogram>
244 AverageHistogramPointer;
247 * Base class for representing histograms averaged over frames.
249 * The averaging module for a per-frame histogram is always created by the
250 * histogram module class (e.g., AnalysisDataSimpleHistogramModule), and can be
251 * accessed using, e.g., AnalysisDataSimpleHistogramModule::averager().
252 * The user can alter some properties of the average histogram directly, but
253 * the main use of the object is to postprocess the histogram once the
254 * calculation is finished.
256 * This class can represent multiple histograms in one object: each column in
257 * the data is an independent histogram.
260 * \ingroup module_analysisdata
262 class AbstractAverageHistogram : public AbstractAnalysisArrayData
265 virtual ~AbstractAverageHistogram();
267 //! Returns bin properties for the histogram.
268 const AnalysisHistogramSettings &settings() const { return settings_; }
271 * Creates a copy of the histogram with double the bin width.
273 * \throws std::bad_alloc if out of memory.
275 * The caller is responsible of deleting the returned object.
277 AverageHistogramPointer resampleDoubleBinWidth(bool bIntegerBins) const;
279 * Creates a deep copy of the histogram.
281 * \throws std::bad_alloc if out of memory.
283 * The returned histogram is not necessarily of the same dynamic type
284 * as the original object, but contains the same data from the point of
285 * view of the AbstractAverageHistogram interface.
287 * The caller is responsible of deleting the returned object.
289 AverageHistogramPointer clone() const;
290 //! Normalizes the histogram such that the integral over it is one.
291 void normalizeProbability();
292 //! Scales a single histogram by a uniform scaling factor.
293 void scaleSingle(int index, real factor);
294 //! Scales all histograms by a uniform scaling factor.
295 void scaleAll(real factor);
296 //! Scales the value of each bin by a different scaling factor.
297 void scaleAllByVector(real factor[]);
299 * Notifies attached modules of the histogram data.
301 * After this function has been called, it is no longer possible to
302 * alter the histogram.
304 void done() { AbstractAnalysisArrayData::valuesReady(); }
308 * Creates a histogram module with undefined bins.
310 * Bin parameters must be defined with init() before data input is
313 AbstractAverageHistogram();
314 //! Creates a histogram module with defined bin parameters.
315 explicit AbstractAverageHistogram(const AnalysisHistogramSettings &settings);
318 * (Re)initializes the histogram from settings.
320 void init(const AnalysisHistogramSettings &settings);
323 AnalysisHistogramSettings settings_;
325 // Copy and assign disallowed by base.
330 * Data module for per-frame histograms.
332 * Output data contains the same number of frames and data sets as the input
333 * data. Each frame contains the histogram(s) for the points in that frame.
334 * Each input data set is processed independently into the corresponding output
335 * data set. Missing values are ignored.
336 * All input columns for a data set are averaged into the same histogram.
337 * The number of columns for all data sets equals the number of bins in the
340 * The histograms are accumulated as 64-bit integers within a frame and summed
341 * in double precision across frames, even if the output data is in single
345 * \ingroup module_analysisdata
347 class AnalysisDataSimpleHistogramModule : public AbstractAnalysisData,
348 public AnalysisDataModuleParallel
352 * Creates a histogram module with undefined bins.
354 * Bin parameters must be defined with init() before data input is
357 AnalysisDataSimpleHistogramModule();
358 //! Creates a histogram module with defined bin parameters.
359 explicit AnalysisDataSimpleHistogramModule(const AnalysisHistogramSettings &settings);
360 virtual ~AnalysisDataSimpleHistogramModule();
363 * (Re)initializes the histogram from settings.
365 void init(const AnalysisHistogramSettings &settings);
368 * Returns the average histogram over all frames.
370 * Can be called already before the histogram is calculated to
371 * customize the way the average histogram is calculated.
373 * \see AbstractAverageHistogram
375 AbstractAverageHistogram &averager();
377 //! Returns bin properties for the histogram.
378 const AnalysisHistogramSettings &settings() const;
380 virtual int frameCount() const;
382 virtual int flags() const;
384 virtual bool parallelDataStarted(
385 AbstractAnalysisData *data,
386 const AnalysisDataParallelOptions &options);
387 virtual void frameStarted(const AnalysisDataFrameHeader &header);
388 virtual void pointsAdded(const AnalysisDataPointSetRef &points);
389 virtual void frameFinished(const AnalysisDataFrameHeader &header);
390 virtual void dataFinished();
393 virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
394 virtual bool requestStorageInternal(int nframes);
398 PrivateImplPointer<Impl> impl_;
400 // Copy and assign disallowed by base.
405 * Data module for per-frame weighted histograms.
407 * Output data contains the same number of frames and data sets as the input
408 * data. Each frame contains the histogram(s) for the points in that frame,
409 * interpreted such that the first column passed to pointsAdded() determines
410 * the bin and the rest give weights to be added to that bin (input data should
411 * have at least two colums, and at least two columns should be added at the
413 * Each input data set is processed independently into the corresponding output
415 * All input columns for a data set are averaged into the same histogram.
416 * The number of columns for all data sets equals the number of bins in the
419 * The histograms are accumulated in double precision, even if the output data
420 * is in single precision.
423 * \ingroup module_analysisdata
425 class AnalysisDataWeightedHistogramModule : public AbstractAnalysisData,
426 public AnalysisDataModuleParallel
429 //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule()
430 AnalysisDataWeightedHistogramModule();
431 //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule(const AnalysisHistogramSettings &)
432 explicit AnalysisDataWeightedHistogramModule(const AnalysisHistogramSettings &settings);
433 virtual ~AnalysisDataWeightedHistogramModule();
435 //! \copydoc AnalysisDataSimpleHistogramModule::init()
436 void init(const AnalysisHistogramSettings &settings);
438 //! \copydoc AnalysisDataSimpleHistogramModule::averager()
439 AbstractAverageHistogram &averager();
441 //! \copydoc AnalysisDataSimpleHistogramModule::settings()
442 const AnalysisHistogramSettings &settings() const;
444 virtual int frameCount() const;
446 virtual int flags() const;
448 virtual bool parallelDataStarted(
449 AbstractAnalysisData *data,
450 const AnalysisDataParallelOptions &options);
451 virtual void frameStarted(const AnalysisDataFrameHeader &header);
452 virtual void pointsAdded(const AnalysisDataPointSetRef &points);
453 virtual void frameFinished(const AnalysisDataFrameHeader &header);
454 virtual void dataFinished();
457 virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
458 virtual bool requestStorageInternal(int nframes);
462 PrivateImplPointer<Impl> impl_;
464 // Copy and assign disallowed by base.
469 * Data module for bin averages.
471 * Output data contains one row for each bin; see AbstractAverageHistogram.
472 * Output data contains one column for each input data set.
473 * The value in a column is the average over all frames of that data set for
475 * The input data is interpreted such that the first column passed to
476 * pointsAdded() determines the bin and the rest give values to be added to
477 * that bin (input data should have at least two colums, and at least two
478 * columns should be added at the same time).
479 * All input columns for a data set are averaged into the same histogram.
482 * \ingroup module_analysisdata
484 class AnalysisDataBinAverageModule : public AbstractAnalysisArrayData,
485 public AnalysisDataModuleSerial
488 //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule()
489 AnalysisDataBinAverageModule();
490 //! \copydoc AnalysisDataSimpleHistogramModule::AnalysisDataSimpleHistogramModule(const AnalysisHistogramSettings &)
491 explicit AnalysisDataBinAverageModule(const AnalysisHistogramSettings &settings);
492 virtual ~AnalysisDataBinAverageModule();
494 //! \copydoc AnalysisDataSimpleHistogramModule::init()
495 void init(const AnalysisHistogramSettings &settings);
497 //! \copydoc AnalysisDataSimpleHistogramModule::settings()
498 const AnalysisHistogramSettings &settings() const;
500 virtual int flags() const;
502 virtual void dataStarted(AbstractAnalysisData *data);
503 virtual void frameStarted(const AnalysisDataFrameHeader &header);
504 virtual void pointsAdded(const AnalysisDataPointSetRef &points);
505 virtual void frameFinished(const AnalysisDataFrameHeader &header);
506 virtual void dataFinished();
511 PrivateImplPointer<Impl> impl_;
513 // Copy and assign disallowed by base.
516 //! Smart pointer to manage an AnalysisDataSimpleHistogramModule object.
517 typedef boost::shared_ptr<AnalysisDataSimpleHistogramModule>
518 AnalysisDataSimpleHistogramModulePointer;
519 //! Smart pointer to manage an AnalysisDataWeightedHistogramModule object.
520 typedef boost::shared_ptr<AnalysisDataWeightedHistogramModule>
521 AnalysisDataWeightedHistogramModulePointer;
522 //! Smart pointer to manage an AnalysisDataBinAverageModule object.
523 typedef boost::shared_ptr<AnalysisDataBinAverageModule>
524 AnalysisDataBinAverageModulePointer;