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.

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

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