Gromacs
2026.0-dev-20241204-d69d709
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Implements gmx sas
trajectory analysis module.
Public Member Functions | |
void | initOptions (IOptionsContainer *options, TrajectoryAnalysisSettings *settings) override |
Initializes options understood by the module. More... | |
void | initAnalysis (const TrajectoryAnalysisSettings &settings, const TopologyInformation &top) override |
Initializes the analysis. 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 | optionsFinished (TrajectoryAnalysisSettings *settings) |
Called after all option values have been set. More... | |
virtual void | initAfterFirstFrame (const TrajectoryAnalysisSettings &settings, const t_trxframe &fr) |
Performs additional initialization after reading the first frame. More... | |
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... | |