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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 841 by mmeineke, Wed Oct 29 17:55:28 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

# Line 699 | Line 699 | void SimSetup::gatherInfo(void){
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    
# Line 853 | Line 858 | void SimSetup::finalInfoCheck(void){
858          info[i].setDefaultEcr(theEcr, theEst);
859        }
860      }
861 +
862 +    if( !initSuspend )
863 +      info[i].checkCutOffs();
864    }
865  
866   #ifdef IS_MPI
# Line 1414 | Line 1422 | void SimSetup::makeIntegrator(void){
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"
# Line 1424 | Line 1433 | void SimSetup::makeIntegrator(void){
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"

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