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gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData Class Reference
+ Inheritance diagram for gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData:
+ Collaboration diagram for gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData:

Description

Temporary memory for use within a single-frame calculation.

Public Member Functions

 SasaModuleData (TrajectoryAnalysisModule *module, const AnalysisDataParallelOptions &opt, const SelectionCollection &selections, int atomCount, int residueCount)
 Reserves memory for the frame-local data. More...
 
void finish () override
 Performs any finishing actions after all frames have been processed. More...
 
- Public Member Functions inherited from gmx::TrajectoryAnalysisModuleData
AnalysisDataHandle dataHandle (const AnalysisData &data)
 Returns a data handle for a given dataset. More...
 
Selection parallelSelection (const Selection &selection)
 Returns a selection that corresponds to the given selection. More...
 
SelectionList parallelSelections (const SelectionList &selections)
 Returns a set of selection that corresponds to the given selections. More...
 

Public Attributes

std::vector< int > index_
 Indices of the calculation selection positions selected for the frame.
 
std::vector< realatomAreas_
 Atom areas for each calculation selection position for the frame. More...
 
std::vector< realres_a_
 Working array to accumulate areas for each residue. More...
 

Additional Inherited Members

- Protected Member Functions inherited from gmx::TrajectoryAnalysisModuleData
 TrajectoryAnalysisModuleData (TrajectoryAnalysisModule *module, const AnalysisDataParallelOptions &opt, const SelectionCollection &selections)
 Initializes thread-local storage for data handles and selections. More...
 
void finishDataHandles ()
 Calls finishData() on all data handles. More...
 

Constructor & Destructor Documentation

gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData::SasaModuleData ( TrajectoryAnalysisModule module,
const AnalysisDataParallelOptions opt,
const SelectionCollection selections,
int  atomCount,
int  residueCount 
)
inline

Reserves memory for the frame-local data.

residueCount will be zero if per-residue data is not being calculated.

Member Function Documentation

void gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData::finish ( )
inlineoverridevirtual

Performs any finishing actions after all frames have been processed.

Exceptions
unspecifiedImplementation may throw exceptions to indicate errors.

This function is called immediately before the destructor, after TrajectoryAnalysisModule::finishFrames(). Derived classes should implement any final operations that need to be done after successful analysis. All implementations should call finishDataHandles().

Implements gmx::TrajectoryAnalysisModuleData.

Member Data Documentation

std::vector<real> gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData::atomAreas_

Atom areas for each calculation selection position for the frame.

One entry for each position in the calculation group. Values for atoms not selected are set to zero.

std::vector<real> gmx::analysismodules::anonymous_namespace{sasa.cpp}::SasaModuleData::res_a_

Working array to accumulate areas for each residue.

One entry for each distinct residue in the calculation group; indices are not directly residue numbers or residue indices.

This vector is empty if residue area calculations are not being performed.


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