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Gromacs
2024.3
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Inheritance diagram for gmx::analysismodules::anonymous_namespace{rdf.cpp}::Rdf: Collaboration diagram for gmx::analysismodules::anonymous_namespace{rdf.cpp}::Rdf:Implements gmx rdf trajectory analysis module.
Public Member Functions | |
| void | initOptions (IOptionsContainer *options, TrajectoryAnalysisSettings *settings) override |
| Initializes options understood by the module. More... | |
| void | optionsFinished (TrajectoryAnalysisSettings *settings) override |
| Called after all option values have been set. More... | |
| void | initAnalysis (const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) override |
| Initializes the analysis. More... | |
| void | initAfterFirstFrame (const TrajectoryAnalysisSettings &settings, const t_trxframe &fr) override |
| Performs additional initialization after reading the first frame. More... | |
| TrajectoryAnalysisModuleDataPointer | startFrames (const AnalysisDataParallelOptions &opt, const SelectionCollection &selections) override |
| Starts the analysis of frames. More... | |
| void | analyzeFrame (int frnr, const t_trxframe &fr, t_pbc *pbc, TrajectoryAnalysisModuleData *pdata) override |
| Analyzes a single frame. More... | |
| void | finishAnalysis (int nframes) override |
| Postprocesses data after frames have been read. More... | |
| void | writeOutput () override |
| Writes output into files and/or standard output/error. More... | |
| Public Member Functions inherited from gmx::TrajectoryAnalysisModule | |
| virtual void | finishFrames (TrajectoryAnalysisModuleData *pdata) |
| Finishes the analysis of frames. More... | |
| int | datasetCount () const |
| Returns the number of datasets provided by the module. More... | |
| const std::vector< std::string > & | datasetNames () const |
| Returns a vector with the names of datasets provided by the module. More... | |
| AbstractAnalysisData & | datasetFromIndex (int index) const |
Returns a pointer to the data set index. More... | |
| AbstractAnalysisData & | datasetFromName (const char *name) const |
Returns a pointer to the data set with name name. More... | |
| void | finishFrameSerial (int frameIndex) |
| Processes data in AnalysisData objects in serial for each frame. More... | |
Additional Inherited Members | |
| Protected Member Functions inherited from gmx::TrajectoryAnalysisModule | |
| TrajectoryAnalysisModule () | |
| Initializes the dataset registration mechanism. More... | |
| void | registerBasicDataset (AbstractAnalysisData *data, const char *name) |
| Registers a dataset that exports data. More... | |
| void | registerAnalysisDataset (AnalysisData *data, const char *name) |
| Registers a parallelized dataset that exports data. More... | |
1.8.5