gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdGroupData Struct Reference

Collaboration diagram for gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdGroupData:

Description

Holds per-group coordinates, analysis, and results.

Public Member Functions
	MsdGroupData (const Selection &inputSel, ArrayRef< const MoleculeData > molecules, ArrayRef< const int > moleculeAtomMapping)

Public Attributes
const Selection &	sel
	Selection associated with this group.
std::vector< std::vector< RVec > >	frames
	Stored coordinates, indexed by frame then atom number.
MsdData	msds
	MSD result accumulator.
MsdCoordinateManager	coordinateManager_
	Coordinate handler for the group.
std::vector< real >	msdSums
	Collector for processed MSD averages per tau.
real	diffusionCoefficient = 0.0
	Fitted diffusion coefficient.
double	sigma = 0.0
	Uncertainty of diffusion coefficient.

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

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