--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/27 19:23:29 733 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/28 21:09:47 736 @@ -1625,10 +1625,10 @@ 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"); + "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); }