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...

Public Attributes
std::vector< int >	index_
	Indices of the calculation selection positions selected for the frame.
std::vector< real >	atomAreas_
	Atom areas for each calculation selection position for the frame. More...
std::vector< real >	res_a_
	Working array to accumulate areas for each residue. More...

Additional Inherited Members
Static Public Member Functions inherited from gmx::TrajectoryAnalysisModuleData
static Selection	parallelSelection (const Selection &selection)
	Returns a selection that corresponds to the given selection. More...
static SelectionList	parallelSelections (const SelectionList &selections)
	Returns a set of selection that corresponds to the given selections. More...
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

unspecified

Implementation 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.

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

• src/gromacs/trajectoryanalysis/modules/sasa.cpp