--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/27 19:23:29 733 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/09/02 14:30:12 738 @@ -1615,7 +1615,7 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } theInfo.addProperty(zconsTol); - //set Force Substraction Policy + //set Force Subtraction Policy StringData* zconsForcePolicy = new StringData(); zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); @@ -1624,11 +1624,11 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ } else{ sprintf(painCave.errMsg, - "ZConstraint Warning: User does not set force substraction policy, " - "average force substraction policy is used\n"); + "ZConstraint Warning: User does not set force Subtraction policy, " + "PolicyByMass is used\n"); painCave.isFatal = 0; simError(); - zconsForcePolicy->setData("BYNUMBER"); + zconsForcePolicy->setData("BYMASS"); } theInfo.addProperty(zconsForcePolicy); @@ -1664,11 +1664,19 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){ tempParaItem.kRatio = zconStamp[i]->getKratio(); zconsParaData->addItem(tempParaItem); + } + + //check the uniqueness of index + if(!zconsParaData->isIndexUnique()){ + sprintf(painCave.errMsg, + "ZConstraint Error: molIndex is not unique\n"); + painCave.isFatal = 1; + simError(); } //sort the parameters by index of molecules zconsParaData->sortByIndex(); - + //push data into siminfo, therefore, we can retrieve later theInfo.addProperty(zconsParaData); }