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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 736 by tim, Thu Aug 28 21:09:47 2003 UTC vs.
Revision 778 by mmeineke, Fri Sep 19 20:00:27 2003 UTC

# Line 686 | Line 686 | void SimSetup::gatherInfo(void){
686  
687      if (globals->haveThermalTime()){
688        info[i].thermalTime = globals->getThermalTime();
689 +    }
690 +
691 +    info[i].resetIntegrator = 0;
692 +    if( globals->haveResetTime() ){
693 +      info[i].resetTime = globals->getResetTime();
694 +      info[i].resetIntegrator = 1;
695      }
696  
697      // check for the temperature set flag
# Line 1343 | Line 1349 | void SimSetup::makeIntegrator(void){
1349    int k;
1350  
1351    NVT<RealIntegrator>* myNVT = NULL;
1352 <  NPTi<RealIntegrator>* myNPTi = NULL;
1352 >  NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1353    NPTf<RealIntegrator>* myNPTf = NULL;
1354    NPTim<RealIntegrator>* myNPTim = NULL;
1355    NPTfm<RealIntegrator>* myNPTfm = NULL;
# Line 1383 | Line 1389 | void SimSetup::makeIntegrator(void){
1389        case NPTi_ENS:
1390          if (globals->haveZconstraints()){
1391            setupZConstraint(info[k]);
1392 <          myNPTi = new ZConstraint<NPTi<RealIntegrator> >(&(info[k]), the_ff);
1392 >          myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1393          }
1394          else
1395 <          myNPTi = new NPTi<RealIntegrator>(&(info[k]), the_ff);
1395 >          myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1396  
1397          myNPTi->setTargetTemp(globals->getTargetTemp());
1398  
# Line 1615 | Line 1621 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1621    }
1622    theInfo.addProperty(zconsTol);
1623  
1624 <  //set Force Substraction Policy
1624 >  //set Force Subtraction Policy
1625    StringData* zconsForcePolicy = new StringData();
1626    zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1627  
# Line 1624 | Line 1630 | void SimSetup::setupZConstraint(SimInfo& theInfo){
1630    }
1631    else{
1632      sprintf(painCave.errMsg,
1633 <            "ZConstraint Warning: User does not set force substraction policy, "
1633 >            "ZConstraint Warning: User does not set force Subtraction policy, "
1634              "PolicyByMass is used\n");
1635      painCave.isFatal = 0;
1636      simError();

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