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37 * Declares gmx::AnalysisData and gmx::AnalysisDataHandle.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_analysisdata
43 #ifndef GMX_ANALYSISDATA_ANALYSISDATA_H
44 #define GMX_ANALYSISDATA_ANALYSISDATA_H
46 #include "gromacs/analysisdata/abstractdata.h"
47 #include "gromacs/utility/real.h"
52 class AnalysisDataHandle;
53 class AnalysisDataParallelOptions;
56 * Parallelizable data container for raw data.
58 * This is the main class used to implement parallelizable data processing in
59 * analysis tools. It is used by first creating an object and setting its
60 * properties using setDataSetCount(), setColumnCount() and setMultipoint(),
61 * and attaching necessary modules using addModule() etc. Then one or more
62 * AnalysisDataHandle objects can be created using startData(). Each data
63 * handle can then be independently used to provide data frames (each frame
64 * must be provided by a single handle, but different frames can be freely
65 * mixed between the handles). When all data has been provided, the handles
66 * are destroyed using finishData() (or AnalysisDataHandle::finishData()).
67 * The AnalysisData object takes care of internally sorting the frames and
68 * passing them to the attached modules in the order in which the modules
72 * Parallel implementation is not complete.
75 * Special note for MPI implementation: assuming that the initialization of
76 * data objects is identical in all processes, associating the data objects
77 * in different MPI processes should be possible without changes in the
79 * Alternative, more robust implementation could get a unique ID as parameter
80 * to the constructor or a separate function, but would require all tools to
81 * provide it. With the current registration mechanism in
82 * TrajectoryAnalysisModule, this should be straightforward.
86 * \ingroup module_analysisdata
88 class AnalysisData : public AbstractAnalysisData
92 * Creates an empty analysis data object.
94 * \throws std::bad_alloc if out of memory.
97 virtual ~AnalysisData();
100 * Sets the number of data sets.
102 * \param[in] dataSetCount Number of data sets (must be > 0).
103 * \throws std::bad_alloc if out of memory.
104 * \throws APIError if modules have been added that are not
105 * compatible with the new data set count.
107 * Must not be called after startData() has been called.
108 * If not called, a single data set is assumed.
109 * If called multiple times, the last call takes effect.
111 void setDataSetCount(int dataSetCount);
113 * Sets the number of columns in a data set.
115 * \param[in] dataSet Zero-based data set index.
116 * \param[in] columnCount Number of columns in the data (must be > 0).
117 * \throws APIError if modules have been added that are not
118 * compatible with the new column count.
120 * Must be called before startData() for each data set.
121 * Must not be called after startData() has been called.
122 * If called multiple times for a data set, the last call takes effect.
124 void setColumnCount(int dataSet, int columnCount);
126 * Sets whether the data contains multiple points per column per frame.
128 * \param[in] bMultipoint Whether the data will allow multiple points
129 * per column within a single frame.
130 * \throws APIError if modules have been added that are not
131 * compatible with the new setting.
133 * If this method is not called, the data is not multipoint.
135 * Must not be called after startData() has been called.
137 * \see isMultipoint()
139 void setMultipoint(bool bMultipoint);
141 virtual int frameCount() const;
144 * Create a handle for adding data.
146 * \param[in] opt Options for setting how this handle will be
148 * \returns The created handle.
149 * \throws std::bad_alloc if out of memory.
150 * \throws APIError if any attached data module is not compatible.
151 * \throws unspecified Any exception thrown by attached data modules
152 * in AnalysisDataModuleInterface::dataStarted().
154 * The caller should retain the returned handle (or a copy of it), and
155 * pass it to finishData() after successfully adding all data.
156 * The caller should discard the returned handle if an error occurs;
157 * memory allocated for the handle will be freed when the AnalysisData
158 * object is destroyed.
160 * The \p opt options should be the same for all calls to this method,
161 * and the number of calls should match the parallelization factor
164 AnalysisDataHandle startData(const AnalysisDataParallelOptions &opt);
166 * Destroy a handle after all data has been added.
168 * \param[in] handle Handle to destroy.
169 * \throws unspecified Any exception thrown by attached data modules
170 * in AnalysisDataModuleInterface::dataFinished().
172 * \p handle must have been obtained from startData() of this object.
173 * The order of the calls with respect to the corresponding startData()
174 * calls is not important.
176 * The \p handle (and any copies) are invalid after the call.
178 void finishData(AnalysisDataHandle handle);
181 virtual AnalysisDataFrameRef tryGetDataFrameInternal(int index) const;
182 virtual bool requestStorageInternal(int nframes);
186 PrivateImplPointer<Impl> impl_;
188 friend class AnalysisDataHandle;
193 class AnalysisDataHandleImpl;
194 } // namespace internal
197 * Handle for inserting data into AnalysisData.
199 * This class provides an interface for adding data frames into an AnalysisData
200 * object. After a handle is obtained from AnalysisData::startData(), new
201 * frames can be added using startFrame(). Then values for that frame are set
202 * using provided methods (see below), and finishFrame() is called. After all
203 * frames have been added, finishData() (or AnalysisData::finishData()) must be
206 * For simple (non-multipoint) data, within a frame values can be set using
207 * selectDataSet(), setPoint() and setPoints(). Setting the same column in the
208 * same data set multiple times overrides previously set values.
209 * When the frame is finished, attached modules are notified.
211 * Multipoint data works otherwise similarly, but requires finishPointSet() to
212 * be called for each set of points for which the modules need to be notified.
213 * Each point set starts empty (after startFrame() or finishPointSet()), and
214 * values can be set using setPoint()/setPoints().
215 * A single point set can contain values only for a single data set, which must
216 * be selected with selectDataSet() before setting any values.
217 * finishPointSet() must also be called for the last point set just before
220 * This class works like a pointer type: copying and assignment is lightweight,
221 * and all copies work interchangeably, accessing the same internal handle.
222 * However, normally you should only keep one copy of a handle, i.e., treat
223 * this type as movable.
224 * Several handles created from the same AnalysisData object can exist
225 * concurrently, but must currently operate on separate frames.
228 * \ingroup module_analysisdata
230 class AnalysisDataHandle
234 * Constructs an invalid data handle.
236 * This constructor is provided for convenience in cases where it is
237 * easiest to declare an AnalysisDataHandle without immediately
238 * assigning a value to it. Any attempt to call methods without first
239 * assigning a value from AnalysisData::startData() to the handle
244 AnalysisDataHandle();
246 //! Returns whether this data handle is valid.
247 bool isValid() const { return impl_ != NULL; }
250 * Start data for a new frame.
252 * \param[in] index Zero-based index for the frame to start.
253 * \param[in] x x value for the frame.
254 * \param[in] dx Error in x for the frame if applicable.
256 * \throws unspecified Any exception thrown by attached data
257 * modules in AnalysisDataModuleInterface::frameStarted().
259 * Each \p index value 0, 1, ..., N (where N is the total number of
260 * frames) should be started exactly once by exactly one handle of an
261 * AnalysisData object. The frames may be started out of order, but
262 * currently the implementation places some limitations on how far
263 * the index can be in the future (as counted from the first frame that
266 void startFrame(int index, real x, real dx = 0.0);
268 * Selects a data set for subsequent setPoint()/setPoints() calls.
270 * \param[in] index Zero-based data set index.
272 * After startFrame(), the first data set is always selected.
273 * The set value is remembered until the end of the current frame, also
274 * across finishPointSet() calls.
278 void selectDataSet(int index);
280 * Set a value for a single column for the current frame.
282 * \param[in] column Zero-based column index.
283 * \param[in] value Value to set for the column.
284 * \param[in] bPresent Present flag to set for the column.
286 * If called multiple times for a column (within one point set for
287 * multipoint data), old values are overwritten.
291 void setPoint(int column, real value, bool bPresent = true);
293 * Set a value and its error estimate for a single column for the
296 * \param[in] column Zero-based column index.
297 * \param[in] value Value to set for the column.
298 * \param[in] error Error estimate to set for the column.
299 * \param[in] bPresent Present flag to set for the column.
301 * If called multiple times for a column (within one point set for
302 * multipoint data), old values are overwritten.
306 void setPoint(int column, real value, real error, bool bPresent = true);
308 * Set values for consecutive columns for the current frame.
310 * \param[in] firstColumn Zero-based column index.
311 * \param[in] count Number of columns to set.
312 * \param[in] values Value array of \p column items.
314 * Equivalent to calling setPoint(firstColumn + i, values[i]) for
319 void setPoints(int firstColumn, int count, const real *values);
321 * Finish data for the current point set.
323 * \throws APIError if any attached data module is not compatible.
324 * \throws unspecified Any exception thrown by attached data
325 * modules in AnalysisDataModuleInterface::pointsAdded().
327 * Must be called after each point set for multipoint data, including
328 * the last (i.e., no values must be set between the last call to this
329 * method and AnalysisDataStorage::finishFrame()).
330 * Must not be called for non-multipoint data.
332 void finishPointSet();
334 * Finish data for the current frame.
336 * \throws APIError if any attached data module is not compatible.
337 * \throws unspecified Any exception thrown by attached data
338 * modules in frame notification methods.
341 //! Calls AnalysisData::finishData() for this handle.
346 * Creates a new data handle associated with \p data.
348 * \param impl Data to associate the handle with.
350 * The constructor is private because data handles should only be
351 * constructed through AnalysisData::startData().
355 explicit AnalysisDataHandle(internal::AnalysisDataHandleImpl *impl);
358 * Pointer to the internal implementation class.
360 * The memory for this object is managed by the AnalysisData object,
361 * and AnalysisDataHandle simply provides a public interface for
362 * accessing the implementation.
364 internal::AnalysisDataHandleImpl *impl_;
367 * Needed to access the non-public implementation.
369 friend class AnalysisData;