One rule set for classifying bond correlations \(c_{ij}\). More...

#include <bop.hpp>

Public Attributes
double	staggeredMax
double	eclipsedMin
	c_ij at or below this is staggered
double	eclipsedMax
	Lower edge of the eclipsed band.
int	coordinationNumber
	Upper edge of the eclipsed band.

Detailed Description

One rule set for classifying bond correlations \(c_{ij}\).

A bond is staggered when \(c_{ij} \le\) staggeredMax, eclipsed when it falls in [eclipsedMin, eclipsedMax], and out of range otherwise. The CHILL and CHILL+ water rules are two instances; other hydrogen-bonded or tetrahedral materials register their own thresholds and coordination.

Definition at line 178 of file bop.hpp.

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

/home/runner/work/seams-core/seams-core/src/include/internal/bop.hpp

Public Attributes

Detailed Description