# | Line 191 | Line 191 | void NPT::moveA() { | |
---|---|---|
191 | } | |
192 | } | |
193 | ||
194 | < | //constraintAlgorithm->doConstrainA(); |
194 | > | rattle->constraintA(); |
195 | } | |
196 | ||
197 | // Scale the box after all the positions have been moved: | |
# | Line 282 | Line 282 | void NPT::moveB(void) { | |
282 | } | |
283 | } | |
284 | ||
285 | < | //constraintAlgorithm->doConstrainB(); |
285 | > | rattle->constraintB(); |
286 | ||
287 | if ((fabs(prevChi - chi) <= chiTolerance) && this->etaConverged()) | |
288 | break; |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |