--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/10/29 17:55:28 841 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/11/06 22:01:37 855 @@ -699,6 +699,11 @@ void SimSetup::gatherInfo(void){ if (globals->haveTempSet()) info[i].setTemp = globals->getTempSet(); + + // check for the extended State init + + info[i].useInitXSstate = globals->getUseInitXSstate(); + info[i].orthoTolerance = globals->getOrthoBoxTolerance(); } @@ -853,6 +858,9 @@ void SimSetup::finalInfoCheck(void){ info[i].setDefaultEcr(theEcr, theEst); } } + + if( !initSuspend ) + info[i].checkCutOffs(); } #ifdef IS_MPI @@ -1414,6 +1422,7 @@ void SimSetup::makeIntegrator(void){ if (globals->haveTauThermostat()) myNPTf->setTauThermostat(globals->getTauThermostat()); + else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n" @@ -1424,6 +1433,7 @@ void SimSetup::makeIntegrator(void){ if (globals->haveTauBarostat()) myNPTf->setTauBarostat(globals->getTauBarostat()); + else{ sprintf(painCave.errMsg, "SimSetup error: If you use an NPT\n"