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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 "../selection/selection.h" // For gmx::SelectionList
51 #include "../utility/common.h"
52 #include "../utility/uniqueptr.h"
60 class AbstractAnalysisData;
62 class AnalysisDataHandle;
63 class AnalysisDataParallelOptions;
65 class SelectionCollection;
66 class TopologyInformation;
67 class TrajectoryAnalysisModule;
68 class TrajectoryAnalysisSettings;
71 * Base class for thread-local data storage during trajectory analysis.
73 * Thread-local storage of data handles and selections is implemented in this
74 * class; TrajectoryAnalysisModule instances can access the thread-local values
75 * in their TrajectoryAnalysisModule::analyzeFrame() method using dataHandle()
76 * and parallelSelection().
78 * \see TrajectoryAnalysisModule::startFrames()
79 * \see TrajectoryAnalysisModule::analyzeFrame()
80 * \see TrajectoryAnalysisModule::finishFrames()
83 * \ingroup module_trajectoryanalysis
85 class TrajectoryAnalysisModuleData
88 virtual ~TrajectoryAnalysisModuleData();
91 * Performs any finishing actions after all frames have been processed.
93 * \throws unspecified Implementation may throw exceptions to indicate
96 * This function is called immediately before the destructor, after
97 * TrajectoryAnalysisModule::finishFrames().
98 * Derived classes should implement any final operations that need to
99 * be done after successful analysis.
100 * All implementations should call finishDataHandles().
102 virtual void finish() = 0;
105 * Returns a data handle for a given dataset.
107 * \param[in] data Analysis data object.
108 * \returns Data handle for \p data stored in this thread-local data.
110 * \p data should have previously been registered with
111 * TrajectoryAnalysisModule::registerAnalysisDataset().
112 * If \p data has zero columns in all data sets, the returned data
117 AnalysisDataHandle dataHandle(const AnalysisData &data);
119 * Returns a selection that corresponds to the given selection.
121 * \param[in] selection Global selection object.
122 * \returns Selection object corresponding to this thread-local data.
124 * \p selection is the selection object that was obtained from
125 * SelectionOption. The return value is the corresponding selection
126 * in the selection collection with which this data object was
131 Selection parallelSelection(const Selection &selection);
133 * Returns a set of selection that corresponds to the given selections.
135 * \throws std::bad_alloc if out of memory.
137 * Works as parallelSelection(), but for a list of selections at once.
139 * \see parallelSelection()
141 SelectionList parallelSelections(const SelectionList &selections);
145 * Initializes thread-local storage for data handles and selections.
147 * \param[in] module Analysis module to use for data objects.
148 * \param[in] opt Data parallelization options.
149 * \param[in] selections Thread-local selection collection.
150 * \throws std::bad_alloc if out of memory.
151 * \throws unspecified Can throw any exception thrown by
152 * AnalysisData::startData().
154 * Calls AnalysisData::startData() on all data objects registered with
155 * TrajectoryAnalysisModule::registerAnalysisDataset() in \p module.
156 * The handles are accessible through dataHandle().
158 TrajectoryAnalysisModuleData(TrajectoryAnalysisModule *module,
159 const AnalysisDataParallelOptions &opt,
160 const SelectionCollection &selections);
163 * Calls finishData() on all data handles.
165 * \throws unspecified Can throw any exception thrown by
166 * AnalysisDataHandle::finishData().
168 * This function should be called from the implementation of finish()
171 void finishDataHandles();
176 PrivateImplPointer<Impl> impl_;
179 //! Smart pointer to manage a TrajectoryAnalysisModuleData object.
180 typedef gmx_unique_ptr<TrajectoryAnalysisModuleData>::type
181 TrajectoryAnalysisModuleDataPointer;
184 * Base class for trajectory analysis modules.
186 * Trajectory analysis methods should derive from this class and override the
187 * necessary virtual methods to implement initialization (initOptions(),
188 * optionsFinished(), initAnalysis(), initAfterFirstFrame()), per-frame analysis
189 * (analyzeFrame()), and final processing (finishFrames(), finishAnalysis(),
192 * For parallel analysis using threads, only a single object is constructed,
193 * but the methods startFrames(), analyzeFrame() and finishFrames() are called
194 * in each thread. Frame-local data should be initialized in startFrames() and
195 * stored in a class derived from TrajectoryAnalysisModuleData that is passed
196 * to the other methods. The default implementation of startFrames() can be
197 * used if only data handles and selections need to be thread-local.
199 * To get the full benefit from this class,
200 * \ref module_analysisdata "analysis data objects" and
201 * \ref module_selection "selections" should be used in the implementation.
202 * See the corresponding modules' documentation for details of how they work.
204 * Typical way of using AnalysisData in derived classes is to have the
205 * AnalysisData object as a member variable and register it using
206 * registerAnalysisDataset(). Analysis modules are initialized in
207 * initAnalysis() and the processing chain is initialized. If any of the
208 * modules is required, e.g., for post-processing in finishAnalysis(), it can
209 * be stored in a member variable. To add data to the data object in
210 * analyzeFrame(), a data handle is obtained using
211 * TrajectoryAnalysisModuleData::dataHandle().
213 * Typical way of using selections in derived classes is to have the required
214 * \ref Selection objects (or ::SelectionList objects) as member variables, and
215 * add the required selection options in initOptions(). These member variables
216 * can be accessed in initAnalysis() to get general information about the
217 * selections. In analyzeFrame(), these selection objects should not be used
218 * directly, but instead TrajectoryAnalysisModuleData::parallelSelection()
219 * should be used to obtain a selection object that works correctly also for
222 * Derived classes should use exceptions to indicate errors in the virtual
226 * \ingroup module_trajectoryanalysis
228 class TrajectoryAnalysisModule
231 virtual ~TrajectoryAnalysisModule();
234 * Initializes options understood by the module.
236 * \param[in,out] options Options object to add the options to.
237 * \param[in,out] settings Settings to pass to and from the module.
239 * This method is called first after the constructor, and it should
240 * add options understood by the module to \p options. Output values
241 * from options (including selections) should be stored in member
244 * In addition to initializing the options, this method can also
245 * provide information about the module's requirements using the
246 * \p settings object; see TrajectoryAnalysisSettings for more details.
248 * If settings depend on the option values provided by the user, see
251 virtual void initOptions(Options *options,
252 TrajectoryAnalysisSettings *settings) = 0;
254 * Called after all option values have been set.
256 * \param[in,out] options Options object in which options are stored.
257 * \param[in,out] settings Settings to pass to and from the module.
259 * This method is called after option values have been assigned (but
260 * interactive selection input has not yet been performed).
262 * If the module needs to change settings that affect topology loading
263 * (can be done using the \p settings object) or selection
264 * initialization (can be done using SelectionOptionInfo) based on
265 * option values, this method has to be overridden.
267 * The default implementation does nothing.
269 virtual void optionsFinished(Options *options,
270 TrajectoryAnalysisSettings *settings);
272 * Initializes the analysis.
274 * \param[in] settings Settings to pass to and from the module.
275 * \param[in] top Topology information.
277 * When this function is called, selections have been initialized based
278 * on user input, and a topology has been loaded if provided by the
279 * user. For dynamic selections, the selections have been evaluated to
280 * the largest possible selection, i.e., the selections passed to
281 * analyzeFrame() are always a subset of the selections provided here.
283 virtual void initAnalysis(const TrajectoryAnalysisSettings &settings,
284 const TopologyInformation &top) = 0;
286 * Performs additional initialization after reading the first frame.
288 * When this function is called, selections are the same as in
289 * initAnalysis(), i.e., they have not been evaluated for the first
292 * It is necessary to override this method only if the module needs to
293 * do initialization for which it requires data from the first frame.
295 * The default implementation does nothing.
297 virtual void initAfterFirstFrame(const t_trxframe &fr);
300 * Starts the analysis of frames.
303 * \param[in] selections Frame-local selection collection object.
304 * \returns Data structure for thread-local data.
306 * This function is necessary only for threaded parallelization.
307 * It is called once for each thread and should initialize a class that
308 * contains any required frame-local data in the returned value.
309 * The default implementation creates a basic data structure that holds
310 * thread-local data handles for all data objects registered with
311 * registerAnalysisDataset(), as well as the thread-local selection
312 * collection. These can be accessed in analyzeFrame() using the
313 * methods in TrajectoryAnalysisModuleData.
314 * If other thread-local data is needed, this function should be
315 * overridden and it should create an instance of a class derived from
316 * TrajectoryAnalysisModuleData.
318 * \see TrajectoryAnalysisModuleData
320 virtual TrajectoryAnalysisModuleDataPointer startFrames(
321 const AnalysisDataParallelOptions &opt,
322 const SelectionCollection &selections);
324 * Analyzes a single frame.
326 * \param[in] frnr Frame number, a zero-based index that
327 * uniquely identifies the frame.
328 * \param[in] fr Current frame.
329 * \param[in] pbc Periodic boundary conditions for \p fr.
330 * \param[in,out] pdata Data structure for frame-local data.
332 * This method is called once for each frame to be analyzed, and should
333 * analyze the positions provided in the selections. Data handles and
334 * selections should be obtained from the \p pdata structure.
336 * For threaded analysis, this method is called asynchronously in
337 * different threads to analyze different frames. The \p pdata
338 * structure is one of the structures created with startFrames(),
339 * but no assumptions should be made about which of these data
340 * structures is used. It is guaranteed that two instances of
341 * analyzeFrame() are not running concurrently with the same \p pdata
343 * Any access to data structures not stored in \p pdata should be
344 * designed to be thread-safe.
346 virtual void analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
347 TrajectoryAnalysisModuleData *pdata) = 0;
349 * Finishes the analysis of frames.
351 * \param[in] pdata Data structure for thread-local data.
353 * This method is called once for each call of startFrames(), with the
354 * data structure returned by the corresponding startFrames().
355 * The \p pdata object should be destroyed by the caller after this
356 * function has been called.
358 * You only need to override this method if you need custom
359 * operations to combine data from the frame-local data structures
360 * to get the final result. In such cases, the data should be
361 * aggregated in this function and stored in a member attribute.
363 * The default implementation does nothing.
367 virtual void finishFrames(TrajectoryAnalysisModuleData *pdata);
370 * Postprocesses data after frames have been read.
372 * \param[in] nframes Total number of frames processed.
374 * This function is called after all finishFrames() calls have been
376 * \p nframes will equal the number of calls to analyzeFrame() that
379 virtual void finishAnalysis(int nframes) = 0;
381 * Writes output into files and/or standard output/error.
383 * All output from the module, excluding data written out for each
384 * frame during analyzeFrame(), should be confined into this function.
385 * This function is guaranteed to be called only after
388 virtual void writeOutput() = 0;
391 * Returns the name of the analysis module.
395 const char *name() const;
397 * Returns short description for the analysis module.
401 const char *description() const;
403 * Returns the number of datasets provided by the module.
407 int datasetCount() const;
409 * Returns a vector with the names of datasets provided by the module.
413 const std::vector<std::string> &datasetNames() const;
415 * Returns a pointer to the data set \p index.
417 * \param[in] index Data set to query for.
418 * \returns Reference to the requested data set.
419 * \throws APIError if \p index is not valid.
421 * \p index should be >= 0 and < datasetCount().
423 * The return value is not const to allow callers to add modules to the
424 * data sets. However, the AbstractAnalysisData interface does not
425 * provide any means to alter the data, so the module does not need to
426 * care about external modifications.
428 AbstractAnalysisData &datasetFromIndex(int index) const;
430 * Returns a pointer to the data set with name \p name
432 * \param[in] name Data set to query for.
433 * \returns Reference to the requested data set.
434 * \throws APIError if \p name is not valid.
436 * \p name should be one of the names returned by datasetNames().
438 * The return value is not const to allow callers to add modules to the
439 * data sets. However, the AbstractAnalysisData interface does not
440 * provide any means to alter the data, so the module does not need to
441 * care about external modifications.
443 AbstractAnalysisData &datasetFromName(const char *name) const;
447 * Initializes the dataset registration mechanism.
449 * \param[in] name Name for the module.
450 * \param[in] description One-line description for the module.
451 * \throws std::bad_alloc if out of memory.
453 TrajectoryAnalysisModule(const char *name, const char *description);
456 * Registers a dataset that exports data.
458 * \param data Data object to register.
459 * \param[in] name Name to register the dataset with.
460 * \throws std::bad_alloc if out of memory.
462 * Registers \p data as a dataset that provides output from the
463 * analysis module. Callers for the module can access the dataset
464 * with datasetFromName() using \p name as an AbstractAnalysisData
465 * object. This allows them to add their own data modules to do extra
468 * \p name must be unique across all calls within the same
469 * TrajectoryAnalysisModule instance.
471 void registerBasicDataset(AbstractAnalysisData *data, const char *name);
473 * Registers a parallelized dataset that exports data.
475 * \param data AnalysisData object to register.
476 * \param[in] name Name to register the dataset with.
477 * \throws std::bad_alloc if out of memory.
479 * This method works as registerBasicDataset(), but additionally allows
480 * data handles for \p data to be accessed using
481 * TrajectoryAnalysisData.
483 * \see registerBasicDataset()
485 void registerAnalysisDataset(AnalysisData *data, const char *name);
490 PrivateImplPointer<Impl> impl_;
493 * Needed to access the registered analysis data sets.
495 friend class TrajectoryAnalysisModuleData;
498 //! Smart pointer to manage a TrajectoryAnalysisModule.
499 typedef gmx_unique_ptr<TrajectoryAnalysisModule>::type
500 TrajectoryAnalysisModulePointer;