# | Line 135 | Line 135 | template<typename T> void Integrator<T>::checkConstrai | |
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135 | } | |
136 | ||
137 | ||
138 | < | // save oldAtoms to check for lode balanceing later on. |
138 | > | // save oldAtoms to check for lode balancing later on. |
139 | ||
140 | oldAtoms = nAtoms; | |
141 | ||
# | Line 180 | Line 180 | template<typename T> void Integrator<T>::integrate(voi | |
180 | ||
181 | calcForce(1, 1); | |
182 | ||
183 | + | //temp test |
184 | + | tStats->getPotential(); |
185 | + | |
186 | if (nConstrained){ | |
187 | preMove(); | |
188 | constrainA(); | |
# | Line 263 | Line 266 | template<typename T> void Integrator<T>::integrate(voi | |
266 | #endif // is_mpi | |
267 | } | |
268 | ||
266 | – | |
267 | – | // write the last frame |
268 | – | dumpOut->writeDump(info->getTime()); |
269 | – | |
269 | delete dumpOut; | |
270 | delete statOut; | |
271 | } |
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