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37 * Defines gmx::AnalysisDataFrameLocalData and supporting types.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_analysisdata
42 #ifndef GMX_ANALYSISDATA_FRAMELOCALDATA_H
43 #define GMX_ANALYSISDATA_FRAMELOCALDATA_H
49 #include "gromacs/analysisdata/paralleloptions.h"
50 #include "gromacs/utility/gmxassert.h"
58 //! \addtogroup module_analysisdata
63 * Handle to a single data set within frame-local data array.
65 * Methods in this class do not throw.
67 * \see AnalysisDataFrameLocalData
69 template<typename ValueType>
70 class AnalysisDataFrameLocalDataSetHandle
73 //! Constructs a handle from an array of values.
74 explicit AnalysisDataFrameLocalDataSetHandle(ArrayRef<ValueType> values) : values_(values) {}
76 //! Clears all values in the data set.
77 void clear() { std::fill(values_.begin(), values_.end(), ValueType()); }
79 //! Accesses a single value in the data set.
80 ValueType& value(int column)
82 GMX_ASSERT(column >= 0 && column < ssize(values_), "Invalid column index");
83 return values_[column];
87 ArrayRef<ValueType> values_;
92 * Handle to a single frame data within frame-local data array.
94 * Methods in this class do not throw.
96 * \see AnalysisDataFrameLocalData
98 template<typename ValueType>
99 class AnalysisDataFrameLocalDataHandle
102 //! Shorthand for the internal array of values.
103 typedef std::vector<ValueType> ValueArray;
104 //! Shorthand for a handle to a single data set.
105 typedef AnalysisDataFrameLocalDataSetHandle<ValueType> DataSetHandle;
107 //! Constructs a handle from specified frame data.
108 AnalysisDataFrameLocalDataHandle(const std::vector<int>* dataSetIndices, ValueArray* values) :
109 dataSetIndices_(dataSetIndices),
114 //! Returns the number of data sets in the array.
115 int dataSetCount() const { return dataSetIndices_->size() - 1; }
116 //! Clears all values in the frame.
117 void clear() { std::fill(values_->begin(), values_->end(), ValueType()); }
119 //! Returns a handle for a single data set.
120 DataSetHandle dataSet(int dataSet)
122 GMX_ASSERT(dataSet >= 0 && dataSet < dataSetCount(), "Invalid data set index");
123 const int firstIndex = (*dataSetIndices_)[dataSet];
124 const int lastIndex = (*dataSetIndices_)[dataSet + 1];
125 return DataSetHandle(makeArrayRef(*values_).subArray(firstIndex, lastIndex - firstIndex));
127 //! Accesses a single value in the frame.
128 ValueType& value(int dataSet, int column)
130 GMX_ASSERT(dataSet >= 0 && dataSet < dataSetCount(), "Invalid data set index");
131 const int firstIndex = (*dataSetIndices_)[dataSet];
132 GMX_ASSERT(column >= 0 && column < (*dataSetIndices_)[dataSet + 1] - firstIndex,
133 "Invalid column index");
134 return (*values_)[firstIndex + column];
138 const std::vector<int>* dataSetIndices_;
143 * Container for an array of frame-local values that supports parallel data
146 * \tparam ValueType Type of values to store.
148 * This class provides a convenient interface to create an array of frame-local
149 * data for use in analysis data modules that support parallel processing.
150 * The object is initialized by setting the desired dimensionality with
151 * setDataSetCount() and setColumnCount(), followed by a call to init(),
152 * typically in IAnalysisDataModule::parallelDataStarted(),
154 * After initialization, frameData() can be used to access the data for a given
155 * frame, independently from other frames. This works if the assumptions about
156 * parallelism hold: if `N` is the parallelization factor given for init() with
157 * AnalysisDataParallelOptions::parallelizationFactor(), then frame `i+N` must
158 * not be accessed before all processing for frame `i` is finished.
159 * Technically, the data for different frames is kept in a ring buffer of size
162 * The data for a frame is not cleared after it is reused for a new frame (but
163 * is initially cleared). This allows using the data for accumulating values
164 * over all frames in a lock-free manner.
166 * frameDataSet() is provided for convenience when only a single data set
167 * needs to be accessed (typically in IAnalysisDataModule::pointsAdded()).
169 * Methods in this class do not throw except where indicated.
171 * \see AnalysisDataFrameLocalData
173 template<typename ValueType>
174 class AnalysisDataFrameLocalData
177 //! Shorthand for the internal array of values for a frame.
178 typedef std::vector<ValueType> ValueArray;
179 //! Shorthand for a handle to a single frame.
180 typedef AnalysisDataFrameLocalDataHandle<ValueType> FrameHandle;
181 //! Shorthand for a handle to a single data set.
182 typedef AnalysisDataFrameLocalDataSetHandle<ValueType> DataSetHandle;
184 //! Constructs an empty container with a single data set.
185 AnalysisDataFrameLocalData() { dataSetColumns_.resize(2); }
187 //! Whether init() has been called.
188 bool isInitialized() const { return !values_.empty(); }
190 * Returns number of independent data frames in this object.
192 * This supports looping over all the frame arrays to, e.g., sum them
193 * up at the end in accumulation scenarios.
195 int frameCount() const { return values_.size(); }
198 * Sets the number of data sets stored for each frame.
200 * \throws std::bad_alloc if out of memory.
202 * If not called, there is a single data set in the object.
203 * Cannot be called after init().
205 void setDataSetCount(int dataSetCount)
207 GMX_RELEASE_ASSERT(!isInitialized(), "Cannot change value count after init()");
208 GMX_RELEASE_ASSERT(dataSetCount >= 0, "Invalid data set count");
209 dataSetColumns_.resize(dataSetCount + 1);
212 * Sets the number of columns stored for a data set.
214 * Must be called for each data set that needs to have values,
215 * otherwise there will be zero columns for that data set.
216 * Cannot be called after init().
218 void setColumnCount(int dataSet, int columnCount)
220 GMX_RELEASE_ASSERT(!isInitialized(), "Cannot change value count after init()");
221 GMX_RELEASE_ASSERT(dataSet >= 0 && dataSet < ssize(dataSetColumns_) - 1,
222 "Invalid data set index");
223 GMX_RELEASE_ASSERT(columnCount >= 0, "Invalid column count");
224 dataSetColumns_[dataSet + 1] = columnCount;
228 * Initializes the storage to support specified parallelism.
230 * \throws std::bad_alloc if out of memory.
232 void init(const AnalysisDataParallelOptions& opt)
234 GMX_RELEASE_ASSERT(!isInitialized(), "init() called multiple times");
235 std::partial_sum(dataSetColumns_.begin(), dataSetColumns_.end(), dataSetColumns_.begin());
236 values_.resize(opt.parallelizationFactor());
237 typename std::vector<ValueArray>::iterator i;
238 for (i = values_.begin(); i != values_.end(); ++i)
240 i->resize(dataSetColumns_.back());
244 //! Returns a handle to access data for a frame.
245 FrameHandle frameData(int frameIndex)
247 GMX_ASSERT(frameIndex >= 0, "Invalid frame index");
248 GMX_ASSERT(isInitialized(), "Cannot access data before init()");
249 return FrameHandle(&dataSetColumns_, &values_[frameIndex % values_.size()]);
251 //! Returns a handle to access a single data set within a frame.
252 DataSetHandle frameDataSet(int frameIndex, int dataSet)
254 return frameData(frameIndex).dataSet(dataSet);
259 * Index to find data sets within a per-frame array in `values_`.
261 * The first entry is always zero, followed by one entry for each data
262 * set. Before init(), the data set entries hold the numbers set with
263 * setColumnCount(). After init(), the data set entries hold the
264 * indices of the first column for that data set in the per-frame
265 * arrays in `values_`.
267 std::vector<int> dataSetColumns_;
269 * Data array for each frame.
271 * This is a ring buffer whose size is specified by the desired
272 * parallelism level. For each frame, there is a single array of
273 * values, where the individual data sets are indexed with
276 std::vector<ValueArray> values_;