699 |
|
|
700 |
|
if (globals->haveTempSet()) |
701 |
|
info[i].setTemp = globals->getTempSet(); |
702 |
+ |
|
703 |
+ |
// check for the extended State init |
704 |
+ |
|
705 |
+ |
info[i].useInitXSstate = globals->getUseInitXSstate(); |
706 |
+ |
info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
707 |
|
|
708 |
|
} |
709 |
|
|
858 |
|
info[i].setDefaultEcr(theEcr, theEst); |
859 |
|
} |
860 |
|
} |
861 |
+ |
|
862 |
+ |
if( !initSuspend ) |
863 |
+ |
info[i].checkCutOffs(); |
864 |
|
} |
865 |
|
|
866 |
|
#ifdef IS_MPI |
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" |