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37 * Declares gmx::TrajectoryAnalysisModule and
38 * gmx::TrajectoryAnalysisModuleData.
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
42 * \ingroup module_trajectoryanalysis
44 #ifndef GMX_TRAJECTORYANALYSIS_ANALYSISMODULE_H
45 #define GMX_TRAJECTORYANALYSIS_ANALYSISMODULE_H
50 #include <boost/shared_ptr.hpp>
52 #include "../selection/selection.h" // For gmx::SelectionList
53 #include "../utility/common.h"
61 class AbstractAnalysisData;
63 class AnalysisDataHandle;
64 class AnalysisDataParallelOptions;
66 class SelectionCollection;
67 class TopologyInformation;
68 class TrajectoryAnalysisModule;
69 class TrajectoryAnalysisSettings;
72 * Base class for thread-local data storage during trajectory analysis.
74 * Thread-local storage of data handles and selections is implemented in this
75 * class; TrajectoryAnalysisModule instances can access the thread-local values
76 * in their TrajectoryAnalysisModule::analyzeFrame() method using dataHandle()
77 * and parallelSelection().
79 * \see TrajectoryAnalysisModule::startFrames()
80 * \see TrajectoryAnalysisModule::analyzeFrame()
81 * \see TrajectoryAnalysisModule::finishFrames()
84 * \ingroup module_trajectoryanalysis
86 class TrajectoryAnalysisModuleData
89 virtual ~TrajectoryAnalysisModuleData();
92 * Performs any finishing actions after all frames have been processed.
94 * \throws unspecified Implementation may throw exceptions to indicate
97 * This function is called immediately before the destructor, after
98 * TrajectoryAnalysisModule::finishFrames().
99 * Derived classes should implement any final operations that need to
100 * be done after successful analysis.
101 * All implementations should call finishDataHandles().
103 virtual void finish() = 0;
106 * Returns a data handle for a given dataset.
108 * \param[in] data Analysis data object.
109 * \returns Data handle for \p data stored in this thread-local data.
111 * \p data should have previously been registered with
112 * TrajectoryAnalysisModule::registerAnalysisDataset().
113 * If \p data has zero columns in all data sets, the returned data
118 AnalysisDataHandle dataHandle(const AnalysisData &data);
120 * Returns a selection that corresponds to the given selection.
122 * \param[in] selection Global selection object.
123 * \returns Selection object corresponding to this thread-local data.
125 * \p selection is the selection object that was obtained from
126 * SelectionOption. The return value is the corresponding selection
127 * in the selection collection with which this data object was
132 Selection parallelSelection(const Selection &selection);
134 * Returns a set of selection that corresponds to the given selections.
136 * \throws std::bad_alloc if out of memory.
138 * Works as parallelSelection(), but for a list of selections at once.
140 * \see parallelSelection()
142 SelectionList parallelSelections(const SelectionList &selections);
146 * Initializes thread-local storage for data handles and selections.
148 * \param[in] module Analysis module to use for data objects.
149 * \param[in] opt Data parallelization options.
150 * \param[in] selections Thread-local selection collection.
151 * \throws std::bad_alloc if out of memory.
152 * \throws unspecified Can throw any exception thrown by
153 * AnalysisData::startData().
155 * Calls AnalysisData::startData() on all data objects registered with
156 * TrajectoryAnalysisModule::registerAnalysisDataset() in \p module.
157 * The handles are accessible through dataHandle().
159 TrajectoryAnalysisModuleData(TrajectoryAnalysisModule *module,
160 const AnalysisDataParallelOptions &opt,
161 const SelectionCollection &selections);
164 * Calls finishData() on all data handles.
166 * \throws unspecified Can throw any exception thrown by
167 * AnalysisDataHandle::finishData().
169 * This function should be called from the implementation of finish()
172 void finishDataHandles();
177 PrivateImplPointer<Impl> impl_;
180 //! Smart pointer to manage a TrajectoryAnalysisModuleData object.
181 typedef boost::shared_ptr<TrajectoryAnalysisModuleData>
182 TrajectoryAnalysisModuleDataPointer;
185 * Base class for trajectory analysis modules.
187 * Trajectory analysis methods should derive from this class and override the
188 * necessary virtual methods to implement initialization (initOptions(),
189 * optionsFinished(), initAnalysis(), initAfterFirstFrame()), per-frame analysis
190 * (analyzeFrame()), and final processing (finishFrames(), finishAnalysis(),
193 * For parallel analysis using threads, only a single object is constructed,
194 * but the methods startFrames(), analyzeFrame() and finishFrames() are called
195 * in each thread. Frame-local data should be initialized in startFrames() and
196 * stored in a class derived from TrajectoryAnalysisModuleData that is passed
197 * to the other methods. The default implementation of startFrames() can be
198 * used if only data handles and selections need to be thread-local.
200 * To get the full benefit from this class,
201 * \ref module_analysisdata "analysis data objects" and
202 * \ref module_selection "selections" should be used in the implementation.
203 * See the corresponding modules' documentation for details of how they work.
205 * Typical way of using AnalysisData in derived classes is to have the
206 * AnalysisData object as a member variable and register it using
207 * registerAnalysisDataset(). Analysis modules are initialized in
208 * initAnalysis() and the processing chain is initialized. If any of the
209 * modules is required, e.g., for post-processing in finishAnalysis(), it can
210 * be stored in a member variable. To add data to the data object in
211 * analyzeFrame(), a data handle is obtained using
212 * TrajectoryAnalysisModuleData::dataHandle().
214 * Typical way of using selections in derived classes is to have the required
215 * \ref Selection objects (or ::SelectionList objects) as member variables, and
216 * add the required selection options in initOptions(). These member variables
217 * can be accessed in initAnalysis() to get general information about the
218 * selections. In analyzeFrame(), these selection objects should not be used
219 * directly, but instead TrajectoryAnalysisModuleData::parallelSelection()
220 * should be used to obtain a selection object that works correctly also for
223 * Derived classes should use exceptions to indicate errors in the virtual
227 * \ingroup module_trajectoryanalysis
229 class TrajectoryAnalysisModule
232 virtual ~TrajectoryAnalysisModule();
235 * Initializes options understood by the module.
237 * \param[in,out] options Options object to add the options to.
238 * \param[in,out] settings Settings to pass to and from the module.
240 * This method is called first after the constructor, and it should
241 * add options understood by the module to \p options. Output values
242 * from options (including selections) should be stored in member
245 * In addition to initializing the options, this method can also
246 * provide information about the module's requirements using the
247 * \p settings object; see TrajectoryAnalysisSettings for more details.
249 * If settings depend on the option values provided by the user, see
252 virtual void initOptions(Options *options,
253 TrajectoryAnalysisSettings *settings) = 0;
255 * Called after all option values have been set.
257 * \param[in,out] options Options object in which options are stored.
258 * \param[in,out] settings Settings to pass to and from the module.
260 * This method is called after option values have been assigned (but
261 * interactive selection input has not yet been performed).
263 * If the module needs to change settings that affect topology loading
264 * (can be done using the \p settings object) or selection
265 * initialization (can be done using SelectionOptionInfo) based on
266 * option values, this method has to be overridden.
268 * The default implementation does nothing.
270 virtual void optionsFinished(Options *options,
271 TrajectoryAnalysisSettings *settings);
273 * Initializes the analysis.
275 * \param[in] settings Settings to pass to and from the module.
276 * \param[in] top Topology information.
278 * When this function is called, selections have been initialized based
279 * on user input, and a topology has been loaded if provided by the
280 * user. For dynamic selections, the selections have been evaluated to
281 * the largest possible selection, i.e., the selections passed to
282 * analyzeFrame() are always a subset of the selections provided here.
284 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
285 const TopologyInformation &top) = 0;
287 * Performs additional initialization after reading the first frame.
289 * When this function is called, selections are the same as in
290 * initAnalysis(), i.e., they have not been evaluated for the first
293 * It is necessary to override this method only if the module needs to
294 * do initialization for which it requires data from the first frame.
296 * The default implementation does nothing.
298 virtual void initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
299 const t_trxframe &fr);
302 * Starts the analysis of frames.
305 * \param[in] selections Frame-local selection collection object.
306 * \returns Data structure for thread-local data.
308 * This function is necessary only for threaded parallelization.
309 * It is called once for each thread and should initialize a class that
310 * contains any required frame-local data in the returned value.
311 * The default implementation creates a basic data structure that holds
312 * thread-local data handles for all data objects registered with
313 * registerAnalysisDataset(), as well as the thread-local selection
314 * collection. These can be accessed in analyzeFrame() using the
315 * methods in TrajectoryAnalysisModuleData.
316 * If other thread-local data is needed, this function should be
317 * overridden and it should create an instance of a class derived from
318 * TrajectoryAnalysisModuleData.
320 * \see TrajectoryAnalysisModuleData
322 virtual TrajectoryAnalysisModuleDataPointer startFrames(
323 const AnalysisDataParallelOptions &opt,
324 const SelectionCollection &selections);
326 * Analyzes a single frame.
328 * \param[in] frnr Frame number, a zero-based index that
329 * uniquely identifies the frame.
330 * \param[in] fr Current frame.
331 * \param[in] pbc Periodic boundary conditions for \p fr.
332 * \param[in,out] pdata Data structure for frame-local data.
334 * This method is called once for each frame to be analyzed, and should
335 * analyze the positions provided in the selections. Data handles and
336 * selections should be obtained from the \p pdata structure.
338 * For threaded analysis, this method is called asynchronously in
339 * different threads to analyze different frames. The \p pdata
340 * structure is one of the structures created with startFrames(),
341 * but no assumptions should be made about which of these data
342 * structures is used. It is guaranteed that two instances of
343 * analyzeFrame() are not running concurrently with the same \p pdata
345 * Any access to data structures not stored in \p pdata should be
346 * designed to be thread-safe.
348 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
349 TrajectoryAnalysisModuleData *pdata) = 0;
351 * Finishes the analysis of frames.
353 * \param[in] pdata Data structure for thread-local data.
355 * This method is called once for each call of startFrames(), with the
356 * data structure returned by the corresponding startFrames().
357 * The \p pdata object should be destroyed by the caller after this
358 * function has been called.
360 * You only need to override this method if you need custom
361 * operations to combine data from the frame-local data structures
362 * to get the final result. In such cases, the data should be
363 * aggregated in this function and stored in a member attribute.
365 * The default implementation does nothing.
369 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
372 * Postprocesses data after frames have been read.
374 * \param[in] nframes Total number of frames processed.
376 * This function is called after all finishFrames() calls have been
378 * \p nframes will equal the number of calls to analyzeFrame() that
381 virtual void finishAnalysis(int nframes) = 0;
383 * Writes output into files and/or standard output/error.
385 * All output from the module, excluding data written out for each
386 * frame during analyzeFrame(), should be confined into this function.
387 * This function is guaranteed to be called only after
390 virtual void writeOutput() = 0;
393 * Returns the name of the analysis module.
397 const char *name() const;
399 * Returns short description for the analysis module.
403 const char *description() const;
405 * Returns the number of datasets provided by the module.
409 int datasetCount() const;
411 * Returns a vector with the names of datasets provided by the module.
415 const std::vector<std::string> &datasetNames() const;
417 * Returns a pointer to the data set \p index.
419 * \param[in] index Data set to query for.
420 * \returns Reference to the requested data set.
421 * \throws APIError if \p index is not valid.
423 * \p index should be >= 0 and < datasetCount().
425 * The return value is not const to allow callers to add modules to the
426 * data sets. However, the AbstractAnalysisData interface does not
427 * provide any means to alter the data, so the module does not need to
428 * care about external modifications.
430 AbstractAnalysisData &datasetFromIndex(int index) const;
432 * Returns a pointer to the data set with name \p name
434 * \param[in] name Data set to query for.
435 * \returns Reference to the requested data set.
436 * \throws APIError if \p name is not valid.
438 * \p name should be one of the names returned by datasetNames().
440 * The return value is not const to allow callers to add modules to the
441 * data sets. However, the AbstractAnalysisData interface does not
442 * provide any means to alter the data, so the module does not need to
443 * care about external modifications.
445 AbstractAnalysisData &datasetFromName(const char *name) const;
449 * Initializes the dataset registration mechanism.
451 * \param[in] name Name for the module.
452 * \param[in] description One-line description for the module.
453 * \throws std::bad_alloc if out of memory.
455 TrajectoryAnalysisModule(const char *name, const char *description);
458 * Registers a dataset that exports data.
460 * \param data Data object to register.
461 * \param[in] name Name to register the dataset with.
462 * \throws std::bad_alloc if out of memory.
464 * Registers \p data as a dataset that provides output from the
465 * analysis module. Callers for the module can access the dataset
466 * with datasetFromName() using \p name as an AbstractAnalysisData
467 * object. This allows them to add their own data modules to do extra
470 * \p name must be unique across all calls within the same
471 * TrajectoryAnalysisModule instance.
473 void registerBasicDataset(AbstractAnalysisData *data, const char *name);
475 * Registers a parallelized dataset that exports data.
477 * \param data AnalysisData object to register.
478 * \param[in] name Name to register the dataset with.
479 * \throws std::bad_alloc if out of memory.
481 * This method works as registerBasicDataset(), but additionally allows
482 * data handles for \p data to be accessed using
483 * TrajectoryAnalysisData.
485 * \see registerBasicDataset()
487 void registerAnalysisDataset(AnalysisData *data, const char *name);
492 PrivateImplPointer<Impl> impl_;
495 * Needed to access the registered analysis data sets.
497 friend class TrajectoryAnalysisModuleData;
500 //! Smart pointer to manage a TrajectoryAnalysisModule.
501 typedef boost::shared_ptr<TrajectoryAnalysisModule>
502 TrajectoryAnalysisModulePointer;