| 853 |
|
info[i].setDefaultEcr(theEcr, theEst); |
| 854 |
|
} |
| 855 |
|
} |
| 856 |
+ |
info[i].checkCutOffs(); |
| 857 |
|
} |
| 858 |
|
|
| 859 |
|
#ifdef IS_MPI |
| 1307 |
|
void SimSetup::makeIntegrator(void){ |
| 1308 |
|
int k; |
| 1309 |
|
|
| 1310 |
< |
NVE<RealIntegrator>* myNVE = NULL; |
| 1311 |
< |
NVT<RealIntegrator>* myNVT = NULL; |
| 1312 |
< |
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
| 1313 |
< |
NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
| 1314 |
< |
NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
| 1310 |
> |
NVE* myNVE = NULL; |
| 1311 |
> |
NVT* myNVT = NULL; |
| 1312 |
> |
NPTi* myNPTi = NULL; |
| 1313 |
> |
NPTf* myNPTf = NULL; |
| 1314 |
> |
NPTxyz* myNPTxyz = NULL; |
| 1315 |
|
|
| 1316 |
|
for (k = 0; k < nInfo; k++){ |
| 1317 |
|
switch (ensembleCase){ |
| 1318 |
< |
case NVE_ENS: |
| 1319 |
< |
if (globals->haveZconstraints()){ |
| 1320 |
< |
setupZConstraint(info[k]); |
| 1321 |
< |
myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
| 1322 |
< |
} |
| 1323 |
< |
else{ |
| 1324 |
< |
myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
| 1325 |
< |
} |
| 1318 |
> |
case NVE_ENS: |
| 1319 |
> |
if (globals->haveZconstraints()){ |
| 1320 |
> |
|
| 1321 |
> |
std::cerr << "ZConstraint is temporarily disabled\n"; |
| 1322 |
> |
|
| 1323 |
> |
// setupZConstraint(info[k]); |
| 1324 |
> |
// myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
| 1325 |
> |
} |
| 1326 |
> |
|
| 1327 |
> |
// else{ |
| 1328 |
> |
myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
| 1329 |
> |
// } |
| 1330 |
|
|
| 1331 |
|
info->the_integrator = myNVE; |
| 1332 |
|
break; |
| 1333 |
+ |
|
| 1334 |
+ |
case NVT_ENS: |
| 1335 |
+ |
if (globals->haveZconstraints()){ |
| 1336 |
|
|
| 1337 |
< |
case NVT_ENS: |
| 1338 |
< |
if (globals->haveZconstraints()){ |
| 1339 |
< |
setupZConstraint(info[k]); |
| 1340 |
< |
myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff); |
| 1341 |
< |
} |
| 1337 |
> |
std::cerr << "ZConstraint is temporarily disabled\n"; |
| 1338 |
> |
|
| 1339 |
> |
// setupZConstraint(info[k]); |
| 1340 |
> |
// myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff); |
| 1341 |
> |
} |
| 1342 |
|
else |
| 1343 |
|
myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff); |
| 1344 |
|
|
| 1422 |
|
|
| 1423 |
|
if (globals->haveTauThermostat()) |
| 1424 |
|
myNPTf->setTauThermostat(globals->getTauThermostat()); |
| 1425 |
+ |
|
| 1426 |
|
else{ |
| 1427 |
|
sprintf(painCave.errMsg, |
| 1428 |
|
"SimSetup error: If you use an NPT\n" |
| 1433 |
|
|
| 1434 |
|
if (globals->haveTauBarostat()) |
| 1435 |
|
myNPTf->setTauBarostat(globals->getTauBarostat()); |
| 1436 |
+ |
|
| 1437 |
|
else{ |
| 1438 |
|
sprintf(painCave.errMsg, |
| 1439 |
|
"SimSetup error: If you use an NPT\n" |
