32 |
|
|
33 |
|
nAtoms = info->n_atoms; |
34 |
|
integrableObjects = info->integrableObjects; |
35 |
< |
|
35 |
> |
|
36 |
|
// check for constraints |
37 |
|
|
38 |
|
constrainedA = NULL; |
45 |
|
nConstrained = 0; |
46 |
|
|
47 |
|
checkConstraints(); |
48 |
+ |
|
49 |
+ |
for (i=0; i<nMols; i++) |
50 |
+ |
zAngle[i] = 0.0; |
51 |
|
} |
52 |
|
|
53 |
|
template<typename T> Integrator<T>::~Integrator(){ |
185 |
|
// remove center of mass drift velocity (in case we passed in a configuration |
186 |
|
// that was drifting |
187 |
|
tStats->removeCOMdrift(); |
188 |
+ |
|
189 |
+ |
// initialize the retraints if necessary |
190 |
+ |
if (info->useThermInt) { |
191 |
+ |
myFF->initRestraints(); |
192 |
+ |
} |
193 |
|
|
194 |
|
// initialize the forces before the first step |
195 |
|
|
257 |
|
|
258 |
|
if (info->getTime() >= currStatus){ |
259 |
|
statOut->writeStat(info->getTime()); |
260 |
+ |
statOut->writeRaw(info->getTime()); |
261 |
|
calcPot = 0; |
262 |
|
calcStress = 0; |
263 |
|
currStatus += statusTime; |
280 |
|
#endif // is_mpi |
281 |
|
} |
282 |
|
|
283 |
+ |
// dump out a file containing the omega values for the final configuration |
284 |
+ |
if (info->useThermInt) |
285 |
+ |
myFF->dumpzAngle(); |
286 |
+ |
|
287 |
+ |
|
288 |
|
delete dumpOut; |
289 |
|
delete statOut; |
290 |
|
} |