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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/arrayref.h"
51 #include "gromacs/utility/gmxassert.h"
56 //! \addtogroup module_analysisdata
61 * Handle to a single data set within frame-local data array.
63 * Methods in this class do not throw.
65 * \see AnalysisDataFrameLocalData
67 template<typename ValueType>
68 class AnalysisDataFrameLocalDataSetHandle
71 //! Constructs a handle from an array of values.
72 explicit AnalysisDataFrameLocalDataSetHandle(ArrayRef<ValueType> values) : values_(values) {}
74 //! Clears all values in the data set.
75 void clear() { std::fill(values_.begin(), values_.end(), ValueType()); }
77 //! Accesses a single value in the data set.
78 ValueType& value(int column)
80 GMX_ASSERT(column >= 0 && column < ssize(values_), "Invalid column index");
81 return values_[column];
85 ArrayRef<ValueType> values_;
90 * Handle to a single frame data within frame-local data array.
92 * Methods in this class do not throw.
94 * \see AnalysisDataFrameLocalData
96 template<typename ValueType>
97 class AnalysisDataFrameLocalDataHandle
100 //! Shorthand for the internal array of values.
101 typedef std::vector<ValueType> ValueArray;
102 //! Shorthand for a handle to a single data set.
103 typedef AnalysisDataFrameLocalDataSetHandle<ValueType> DataSetHandle;
105 //! Constructs a handle from specified frame data.
106 AnalysisDataFrameLocalDataHandle(const std::vector<int>* dataSetIndices, ValueArray* values) :
107 dataSetIndices_(dataSetIndices),
112 //! Returns the number of data sets in the array.
113 int dataSetCount() const { return dataSetIndices_->size() - 1; }
114 //! Clears all values in the frame.
115 void clear() { std::fill(values_->begin(), values_->end(), ValueType()); }
117 //! Returns a handle for a single data set.
118 DataSetHandle dataSet(int dataSet)
120 GMX_ASSERT(dataSet >= 0 && dataSet < dataSetCount(), "Invalid data set index");
121 const int firstIndex = (*dataSetIndices_)[dataSet];
122 const int lastIndex = (*dataSetIndices_)[dataSet + 1];
123 return DataSetHandle(makeArrayRef(*values_).subArray(firstIndex, lastIndex - firstIndex));
125 //! Accesses a single value in the frame.
126 ValueType& value(int dataSet, int column)
128 GMX_ASSERT(dataSet >= 0 && dataSet < dataSetCount(), "Invalid data set index");
129 const int firstIndex = (*dataSetIndices_)[dataSet];
130 GMX_ASSERT(column >= 0 && column < (*dataSetIndices_)[dataSet + 1] - firstIndex,
131 "Invalid column index");
132 return (*values_)[firstIndex + column];
136 const std::vector<int>* dataSetIndices_;
141 * Container for an array of frame-local values that supports parallel data
144 * \tparam ValueType Type of values to store.
146 * This class provides a convenient interface to create an array of frame-local
147 * data for use in analysis data modules that support parallel processing.
148 * The object is initialized by setting the desired dimensionality with
149 * setDataSetCount() and setColumnCount(), followed by a call to init(),
150 * typically in IAnalysisDataModule::parallelDataStarted(),
152 * After initialization, frameData() can be used to access the data for a given
153 * frame, independently from other frames. This works if the assumptions about
154 * parallelism hold: if `N` is the parallelization factor given for init() with
155 * AnalysisDataParallelOptions::parallelizationFactor(), then frame `i+N` must
156 * not be accessed before all processing for frame `i` is finished.
157 * Technically, the data for different frames is kept in a ring buffer of size
160 * The data for a frame is not cleared after it is reused for a new frame (but
161 * is initially cleared). This allows using the data for accumulating values
162 * over all frames in a lock-free manner.
164 * frameDataSet() is provided for convenience when only a single data set
165 * needs to be accessed (typically in IAnalysisDataModule::pointsAdded()).
167 * Methods in this class do not throw except where indicated.
169 * \see AnalysisDataFrameLocalData
171 template<typename ValueType>
172 class AnalysisDataFrameLocalData
175 //! Shorthand for the internal array of values for a frame.
176 typedef std::vector<ValueType> ValueArray;
177 //! Shorthand for a handle to a single frame.
178 typedef AnalysisDataFrameLocalDataHandle<ValueType> FrameHandle;
179 //! Shorthand for a handle to a single data set.
180 typedef AnalysisDataFrameLocalDataSetHandle<ValueType> DataSetHandle;
182 //! Constructs an empty container with a single data set.
183 AnalysisDataFrameLocalData() { dataSetColumns_.resize(2); }
185 //! Whether init() has been called.
186 bool isInitialized() const { return !values_.empty(); }
188 * Returns number of independent data frames in this object.
190 * This supports looping over all the frame arrays to, e.g., sum them
191 * up at the end in accumulation scenarios.
193 int frameCount() const { return values_.size(); }
196 * Sets the number of data sets stored for each frame.
198 * \throws std::bad_alloc if out of memory.
200 * If not called, there is a single data set in the object.
201 * Cannot be called after init().
203 void setDataSetCount(int dataSetCount)
205 GMX_RELEASE_ASSERT(!isInitialized(), "Cannot change value count after init()");
206 GMX_RELEASE_ASSERT(dataSetCount >= 0, "Invalid data set count");
207 dataSetColumns_.resize(dataSetCount + 1);
210 * Sets the number of columns stored for a data set.
212 * Must be called for each data set that needs to have values,
213 * otherwise there will be zero columns for that data set.
214 * Cannot be called after init().
216 void setColumnCount(int dataSet, int columnCount)
218 GMX_RELEASE_ASSERT(!isInitialized(), "Cannot change value count after init()");
219 GMX_RELEASE_ASSERT(dataSet >= 0 && dataSet < ssize(dataSetColumns_) - 1,
220 "Invalid data set index");
221 GMX_RELEASE_ASSERT(columnCount >= 0, "Invalid column count");
222 dataSetColumns_[dataSet + 1] = columnCount;
226 * Initializes the storage to support specified parallelism.
228 * \throws std::bad_alloc if out of memory.
230 void init(const AnalysisDataParallelOptions& opt)
232 GMX_RELEASE_ASSERT(!isInitialized(), "init() called multiple times");
233 std::partial_sum(dataSetColumns_.begin(), dataSetColumns_.end(), dataSetColumns_.begin());
234 values_.resize(opt.parallelizationFactor());
235 typename std::vector<ValueArray>::iterator i;
236 for (i = values_.begin(); i != values_.end(); ++i)
238 i->resize(dataSetColumns_.back());
242 //! Returns a handle to access data for a frame.
243 FrameHandle frameData(int frameIndex)
245 GMX_ASSERT(frameIndex >= 0, "Invalid frame index");
246 GMX_ASSERT(isInitialized(), "Cannot access data before init()");
247 return FrameHandle(&dataSetColumns_, &values_[frameIndex % values_.size()]);
249 //! Returns a handle to access a single data set within a frame.
250 DataSetHandle frameDataSet(int frameIndex, int dataSet)
252 return frameData(frameIndex).dataSet(dataSet);
257 * Index to find data sets within a per-frame array in `values_`.
259 * The first entry is always zero, followed by one entry for each data
260 * set. Before init(), the data set entries hold the numbers set with
261 * setColumnCount(). After init(), the data set entries hold the
262 * indices of the first column for that data set in the per-frame
263 * arrays in `values_`.
265 std::vector<int> dataSetColumns_;
267 * Data array for each frame.
269 * This is a ring buffer whose size is specified by the desired
270 * parallelism level. For each frame, there is a single array of
271 * values, where the individual data sets are indexed with
274 std::vector<ValueArray> values_;