| # | Line 165 | Line 165 | template<typename T> void NPT<T>::moveA() { | |
|---|---|---|
| 165 | integrableObjects[i]->setPos( pos ); | |
| 166 | } | |
| 167 | ||
| 168 | < | if (nConstrained){ |
| 169 | < | constrainA(); |
| 170 | < | } |
| 168 | > | rattle->doRattleA(); |
| 169 | } | |
| 170 | ||
| 171 | ||
| # | Line 247 | Line 245 | template<typename T> void NPT<T>::moveB( void ){ | |
| 245 | } | |
| 246 | } | |
| 247 | ||
| 248 | < | if (nConstrained){ |
| 251 | < | constrainB(); |
| 252 | < | } |
| 248 | > | rattle->doRattleB(); |
| 249 | ||
| 250 | if ( this->chiConverged() && this->etaConverged() ) break; | |
| 251 | } | |
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