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gmx::analysismodules::anonymous_namespace{msd.cpp}::MoleculeData Struct Reference
+ Collaboration diagram for gmx::analysismodules::anonymous_namespace{msd.cpp}::MoleculeData:

Description

Holds data needed for MSD calculations for a single molecule, if requested.

Public Attributes

int atomCount = 0
 Number of atoms in the molecule.
 
double mass = 0
 Total mass.
 
MsdData msdData
 MSD accumulator and calculator for the molecule.
 
real diffusionCoefficient = 0
 Calculated diffusion coefficient.
 

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