| # | Line 853 | Line 853 | void SimSetup::finalInfoCheck(void){ | |
|---|---|---|
| 853 | info[i].setDefaultEcr(theEcr, theEst); | |
| 854 | } | |
| 855 | } | |
| 856 | + | info[i].checkCutOffs(); |
| 857 | } | |
| 858 | ||
| 859 | #ifdef IS_MPI | |
| # | Line 1414 | Line 1415 | void SimSetup::makeIntegrator(void){ | |
| 1415 | ||
| 1416 | if (globals->haveTauThermostat()) | |
| 1417 | myNPTf->setTauThermostat(globals->getTauThermostat()); | |
| 1418 | + | |
| 1419 | else{ | |
| 1420 | sprintf(painCave.errMsg, | |
| 1421 | "SimSetup error: If you use an NPT\n" | |
| # | Line 1424 | Line 1426 | void SimSetup::makeIntegrator(void){ | |
| 1426 | ||
| 1427 | if (globals->haveTauBarostat()) | |
| 1428 | myNPTf->setTauBarostat(globals->getTauBarostat()); | |
| 1429 | + | |
| 1430 | else{ | |
| 1431 | sprintf(painCave.errMsg, | |
| 1432 | "SimSetup error: If you use an NPT\n" | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |