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38 * Implements classes in analysismodule.h.
40 * \author Teemu Murtola <teemu.murtola@gmail.com>
41 * \ingroup module_trajectoryanalysis
45 #include "analysismodule.h"
50 #include "gromacs/analysisdata/analysisdata.h"
51 #include "gromacs/selection/selection.h"
52 #include "gromacs/selection/selectioncollection.h"
53 #include "gromacs/utility/exceptions.h"
54 #include "gromacs/utility/gmxassert.h"
55 #include "gromacs/utility/stringutil.h"
60 /********************************************************************
61 * TrajectoryAnalysisModule::Impl
65 * Private implementation class for TrajectoryAnalysisModule.
67 * \ingroup module_trajectoryanalysis
69 class TrajectoryAnalysisModule::Impl
72 //! Container that associates a data set with its name.
73 typedef std::map<std::string, AbstractAnalysisData*> DatasetContainer;
74 //! Container that associates a AnalysisData object with its name.
75 typedef std::map<std::string, AnalysisData*> AnalysisDatasetContainer;
77 //! List of registered data set names.
78 std::vector<std::string> datasetNames_;
80 * Keeps all registered data sets.
82 * This container also includes datasets from \a analysisDatasets_.
84 DatasetContainer datasets_;
85 //! Keeps registered AnalysisData objects.
86 AnalysisDatasetContainer analysisDatasets_;
89 /********************************************************************
90 * TrajectoryAnalysisModuleData::Impl
94 * Private implementation class for TrajectoryAnalysisModuleData.
96 * \ingroup module_trajectoryanalysis
98 class TrajectoryAnalysisModuleData::Impl
101 //! Container that associates a data handle to its AnalysisData object.
102 typedef std::map<const AnalysisData*, AnalysisDataHandle> HandleContainer;
104 //! \copydoc TrajectoryAnalysisModuleData::TrajectoryAnalysisModuleData()
105 Impl(TrajectoryAnalysisModule* module,
106 const AnalysisDataParallelOptions& opt,
107 const SelectionCollection& selections);
109 //! Checks whether the given AnalysisData has been initialized.
110 static bool isInitialized(const AnalysisData& data);
112 //! Keeps a data handle for each AnalysisData object.
113 HandleContainer handles_;
114 //! Stores thread-local selections.
115 const SelectionCollection& selections_;
118 TrajectoryAnalysisModuleData::Impl::Impl(TrajectoryAnalysisModule* module,
119 const AnalysisDataParallelOptions& opt,
120 const SelectionCollection& selections) :
121 selections_(selections)
123 TrajectoryAnalysisModule::Impl::AnalysisDatasetContainer::const_iterator i;
124 for (i = module->impl_->analysisDatasets_.begin(); i != module->impl_->analysisDatasets_.end(); ++i)
126 AnalysisDataHandle handle;
127 if (isInitialized(*i->second))
129 handle = i->second->startData(opt);
131 handles_.insert(std::make_pair(i->second, handle));
135 bool TrajectoryAnalysisModuleData::Impl::isInitialized(const AnalysisData& data)
137 for (int i = 0; i < data.dataSetCount(); ++i)
139 if (data.columnCount(i) > 0)
141 // If not all of the column counts are set, startData() in the
142 // constructor asserts, so that does not need to be checked here.
150 /********************************************************************
151 * TrajectoryAnalysisModuleData
154 TrajectoryAnalysisModuleData::TrajectoryAnalysisModuleData(TrajectoryAnalysisModule* module,
155 const AnalysisDataParallelOptions& opt,
156 const SelectionCollection& selections) :
157 impl_(new Impl(module, opt, selections))
162 TrajectoryAnalysisModuleData::~TrajectoryAnalysisModuleData() {}
165 void TrajectoryAnalysisModuleData::finishDataHandles()
167 // FIXME: Call finishData() for all handles even if one throws
168 Impl::HandleContainer::iterator i;
169 for (i = impl_->handles_.begin(); i != impl_->handles_.end(); ++i)
171 if (i->second.isValid())
173 i->second.finishData();
176 impl_->handles_.clear();
180 AnalysisDataHandle TrajectoryAnalysisModuleData::dataHandle(const AnalysisData& data)
182 Impl::HandleContainer::const_iterator i = impl_->handles_.find(&data);
183 GMX_RELEASE_ASSERT(i != impl_->handles_.end(), "Data handle requested on unknown dataset");
188 Selection TrajectoryAnalysisModuleData::parallelSelection(const Selection& selection)
190 std::optional<Selection> sel = impl_->selections_.selection(selection.name());
191 // Selections should never be missing in an analysis module, so this is an internal consistency check.
192 GMX_RELEASE_ASSERT(sel.has_value(),
193 gmx::formatString("invalid selection %s", selection.name()).c_str());
198 SelectionList TrajectoryAnalysisModuleData::parallelSelections(const SelectionList& selections)
200 // TODO: Consider an implementation that does not allocate memory every time.
201 SelectionList newSelections;
202 newSelections.reserve(selections.size());
203 SelectionList::const_iterator i = selections.begin();
204 for (; i != selections.end(); ++i)
206 newSelections.push_back(parallelSelection(*i));
208 return newSelections;
212 /********************************************************************
213 * TrajectoryAnalysisModuleDataBasic
220 * Basic thread-local trajectory analysis data storage class.
222 * Most simple tools should only require data handles and selections to be
223 * thread-local, so this class implements just that.
225 * \ingroup module_trajectoryanalysis
227 class TrajectoryAnalysisModuleDataBasic : public TrajectoryAnalysisModuleData
231 * Initializes thread-local storage for data handles and selections.
233 * \param[in] module Analysis module to use for data objects.
234 * \param[in] opt Data parallelization options.
235 * \param[in] selections Thread-local selection collection.
237 TrajectoryAnalysisModuleDataBasic(TrajectoryAnalysisModule* module,
238 const AnalysisDataParallelOptions& opt,
239 const SelectionCollection& selections);
241 void finish() override;
244 TrajectoryAnalysisModuleDataBasic::TrajectoryAnalysisModuleDataBasic(TrajectoryAnalysisModule* module,
245 const AnalysisDataParallelOptions& opt,
246 const SelectionCollection& selections) :
247 TrajectoryAnalysisModuleData(module, opt, selections)
252 void TrajectoryAnalysisModuleDataBasic::finish()
260 /********************************************************************
261 * TrajectoryAnalysisModule
264 TrajectoryAnalysisModule::TrajectoryAnalysisModule() : impl_(new Impl()) {}
267 TrajectoryAnalysisModule::~TrajectoryAnalysisModule() {}
270 void TrajectoryAnalysisModule::optionsFinished(TrajectoryAnalysisSettings* /*settings*/) {}
273 void TrajectoryAnalysisModule::initAfterFirstFrame(const TrajectoryAnalysisSettings& /*settings*/,
274 const t_trxframe& /*fr*/)
279 TrajectoryAnalysisModuleDataPointer TrajectoryAnalysisModule::startFrames(const AnalysisDataParallelOptions& opt,
280 const SelectionCollection& selections)
282 return TrajectoryAnalysisModuleDataPointer(new TrajectoryAnalysisModuleDataBasic(this, opt, selections));
286 void TrajectoryAnalysisModule::finishFrames(TrajectoryAnalysisModuleData* /*pdata*/) {}
289 int TrajectoryAnalysisModule::datasetCount() const
291 return impl_->datasetNames_.size();
295 const std::vector<std::string>& TrajectoryAnalysisModule::datasetNames() const
297 return impl_->datasetNames_;
301 AbstractAnalysisData& TrajectoryAnalysisModule::datasetFromIndex(int index) const
303 if (index < 0 || index >= datasetCount())
305 GMX_THROW(APIError("Out of range data set index"));
307 Impl::DatasetContainer::const_iterator item = impl_->datasets_.find(impl_->datasetNames_[index]);
308 GMX_RELEASE_ASSERT(item != impl_->datasets_.end(), "Inconsistent data set names");
309 return *item->second;
313 AbstractAnalysisData& TrajectoryAnalysisModule::datasetFromName(const char* name) const
315 Impl::DatasetContainer::const_iterator item = impl_->datasets_.find(name);
316 if (item == impl_->datasets_.end())
318 GMX_THROW(APIError("Unknown data set name"));
320 return *item->second;
324 void TrajectoryAnalysisModule::registerBasicDataset(AbstractAnalysisData* data, const char* name)
326 GMX_RELEASE_ASSERT(data != nullptr, "Attempting to register NULL data");
327 // TODO: Strong exception safety should be possible to implement.
328 GMX_RELEASE_ASSERT(impl_->datasets_.find(name) == impl_->datasets_.end(),
329 "Duplicate data set name registered");
330 impl_->datasets_[name] = data;
331 impl_->datasetNames_.emplace_back(name);
335 void TrajectoryAnalysisModule::registerAnalysisDataset(AnalysisData* data, const char* name)
337 // TODO: Strong exception safety should be possible to implement.
338 registerBasicDataset(data, name);
339 impl_->analysisDatasets_[name] = data;
343 void TrajectoryAnalysisModule::finishFrameSerial(int frameIndex)
345 Impl::AnalysisDatasetContainer::const_iterator data;
346 for (data = impl_->analysisDatasets_.begin(); data != impl_->analysisDatasets_.end(); ++data)
348 data->second->finishFrameSerial(frameIndex);