Gromacs  2023.3
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
List of all members | Public Member Functions | Public Attributes
gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdGroupData Struct Reference
+ Collaboration diagram for gmx::analysismodules::anonymous_namespace{msd.cpp}::MsdGroupData:


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: