--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/28 21:09:47 736 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/09/19 20:00:27 778 @@ -686,6 +686,12 @@ void SimSetup::gatherInfo(void){ if (globals->haveThermalTime()){ info[i].thermalTime = globals->getThermalTime(); + } + + info[i].resetIntegrator = 0; + if( globals->haveResetTime() ){ + info[i].resetTime = globals->getResetTime(); + info[i].resetIntegrator = 1; } // check for the temperature set flag @@ -1343,7 +1349,7 @@ void SimSetup::makeIntegrator(void){ int k; NVT* myNVT = NULL; - NPTi* myNPTi = NULL; + NPTi >* myNPTi = NULL; NPTf* myNPTf = NULL; NPTim* myNPTim = NULL; NPTfm* myNPTfm = NULL; @@ -1383,10 +1389,10 @@ void SimSetup::makeIntegrator(void){ case NPTi_ENS: if (globals->haveZconstraints()){ setupZConstraint(info[k]); - myNPTi = new ZConstraint >(&(info[k]), the_ff); + myNPTi = new ZConstraint > >(&(info[k]), the_ff); } else - myNPTi = new NPTi(&(info[k]), the_ff); + myNPTi = new NPTi >(&(info[k]), the_ff); myNPTi->setTargetTemp(globals->getTargetTemp()); @@ -1615,7 +1621,7 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } theInfo.addProperty(zconsTol); - //set Force Substraction Policy + //set Force Subtraction Policy StringData* zconsForcePolicy = new StringData(); zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); @@ -1624,7 +1630,7 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } else{ sprintf(painCave.errMsg, - "ZConstraint Warning: User does not set force substraction policy, " + "ZConstraint Warning: User does not set force Subtraction policy, " "PolicyByMass is used\n"); painCave.isFatal = 0; simError();