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gmx::analysismodules::anonymous_namespace{sasa.cpp}::Sasa Class Reference
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Description

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...
 
AbstractAnalysisDatadatasetFromIndex (int index) const
 Returns a pointer to the data set index. More...
 
AbstractAnalysisDatadatasetFromName (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...
 

The documentation for this class was generated from the following file: