gmx::LincsDeviations Struct Reference

Description

Status information about how well LINCS satisfied the constraints in this domain.

Public Attributes
real	maxDeviation = 0
	The maximum over all bonds in this domain of the relative deviation in bond lengths.
real	sumSquaredDeviation = 0
	Sum over all bonds in this domain of the squared relative deviation.
int	indexOfMaxDeviation = -1
	Index of bond with max deviation.
int	numConstraints = 0
	Number of bonds constrained in this domain.

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

• src/gromacs/mdlib/lincs.cpp