# | 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" |
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+ | Added lines |
< | Changed lines |
> | Changed lines |