1340 |
|
void SimSetup::makeIntegrator(void){ |
1341 |
|
int k; |
1342 |
|
|
1343 |
+ |
NVE<RealIntegrator>* myNVE = NULL; |
1344 |
|
NVT<RealIntegrator>* myNVT = NULL; |
1345 |
|
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1346 |
|
NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
1350 |
|
case NVE_ENS: |
1351 |
|
if (globals->haveZconstraints()){ |
1352 |
|
setupZConstraint(info[k]); |
1353 |
< |
new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
1353 |
> |
myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
1354 |
|
} |
1355 |
< |
else |
1356 |
< |
new NVE<RealIntegrator>(&(info[k]), the_ff); |
1355 |
> |
else{ |
1356 |
> |
myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
1357 |
> |
} |
1358 |
> |
|
1359 |
> |
info->the_integrator = myNVE; |
1360 |
|
break; |
1361 |
|
|
1362 |
|
case NVT_ENS: |
1378 |
|
painCave.isFatal = 1; |
1379 |
|
simError(); |
1380 |
|
} |
1381 |
+ |
|
1382 |
+ |
info->the_integrator = myNVT; |
1383 |
|
break; |
1384 |
|
|
1385 |
|
case NPTi_ENS: |
1421 |
|
painCave.isFatal = 1; |
1422 |
|
simError(); |
1423 |
|
} |
1424 |
+ |
|
1425 |
+ |
info->the_integrator = myNPTi; |
1426 |
|
break; |
1427 |
|
|
1428 |
|
case NPTf_ENS: |
1464 |
|
painCave.isFatal = 1; |
1465 |
|
simError(); |
1466 |
|
} |
1467 |
+ |
|
1468 |
+ |
info->the_integrator = myNPTf; |
1469 |
|
break; |
1470 |
|
|
1471 |
|
default: |