--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/08/26 20:02:29	722
+++ 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
@@ -1343,11 +1349,11 @@ void SimSetup::makeIntegrator(void){
   int k;
 
   NVT<RealIntegrator>* myNVT = NULL;
-  NPTi<RealIntegrator>* myNPTi = NULL;
+  NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
   NPTf<RealIntegrator>* myNPTf = NULL;
   NPTim<RealIntegrator>* myNPTim = NULL;
   NPTfm<RealIntegrator>* myNPTfm = NULL;
-
+  
   for (k = 0; k < nInfo; k++){
     switch (ensembleCase){
       case NVE_ENS:
@@ -1383,10 +1389,10 @@ void SimSetup::makeIntegrator(void){
       case NPTi_ENS:
         if (globals->haveZconstraints()){
           setupZConstraint(info[k]);
-          myNPTi = new ZConstraint<NPTi<RealIntegrator> >(&(info[k]), the_ff);
+          myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
         }
         else
-          myNPTi = new NPTi<RealIntegrator>(&(info[k]), the_ff);
+          myNPTi = new NPTi<NPT<RealIntegrator> >(&(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);
 
@@ -1624,11 +1630,11 @@ 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);
@@ -1666,9 +1672,17 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){
     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);
 }