struct chill::BondClassifier

Overview

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

Detailed Documentation

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.