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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 Selectionsel
 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< realmsdSums
 Collector for processed MSD averages per tau.
 
real diffusionCoefficient = 0.0
 Fitted diffusion coefficient.
 
double sigma = 0.0
 Uncertainty of diffusion coefficient.
 

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