| # | 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 |