ComSumContents Struct Reference

Collaboration diagram for ComSumContents:

Description

Struct containing the quantities calculated by sumComForRestraints.

Public Member Functions
gmx::RVec	com () const
	Return the COM or returns zero when the sum of masses is zero.

Public Attributes
int	numAtoms = 0
	Number of restrained atoms.
gmx::DVec	sumCoordinateMasses = { 0.0, 0.0, 0.0 }
	Sum of position*mass of all restrained atoms.
double	sumMass = 0.0
	Sum of the mass of all restrained mass atoms.

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

• src/gromacs/gmxpreprocess/grompp.cpp