--- trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/29 16:32:37	656
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2003/07/31 15:35:07	658
@@ -1,6 +1,8 @@
+#include <algorithm>
 #include <cstdlib>
 #include <iostream>
 #include <cmath>
+#include <string>
 
 #include "SimSetup.hpp"
 #include "parse_me.h"
@@ -20,11 +22,14 @@
 #define NPTf_ENS  3
 #define NPTim_ENS 4
 #define NPTfm_ENS 5
+#define NVEZCONS_ENS 6
 
 
 #define FF_DUFF 0
 #define FF_LJ   1
 #define FF_EAM  2
+
+using namespace std;
 
 SimSetup::SimSetup(){
   
@@ -618,6 +623,7 @@ void SimSetup::gatherInfo( void ){
   else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
   else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
   else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
+  else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
   else{
     sprintf( painCave.errMsg,
 	     "SimSetup Warning. Unrecognized Ensemble -> %s, "
@@ -1303,7 +1309,10 @@ void SimSetup::makeIntegrator( void ){
   NPTf<RealIntegrator>* myNPTf = NULL;
   NPTim<RealIntegrator>* myNPTim = NULL;
   NPTfm<RealIntegrator>* myNPTfm = NULL;
-
+  ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL;
+      
+  cerr << "setting integrator" <<endl;    
+  
   switch( ensembleCase ){
 
   case NVE_ENS:
@@ -1465,7 +1474,65 @@ void SimSetup::makeIntegrator( void ){
       simError();
     }
     break;
+    
+  case NVEZCONS_ENS:
+    {
 
+      if(globals->haveZConsTime()){   
+ 
+        //add sample time of z-constraint  into SimInfo's property list                    
+        DoubleData* zconsTimeProp = new DoubleData();
+        zconsTimeProp->setID("zconstime");
+        zconsTimeProp->setData(globals->getZConsTime());
+        info->addProperty(zconsTimeProp);
+      }
+      else{
+        sprintf( painCave.errMsg,
+                 "ZConstraint error: If you use an ZConstraint\n"
+                 " , you must set sample time.\n");
+        painCave.isFatal = 1;
+        simError();      
+      }
+      
+      if(globals->haveIndexOfAllZConsMols()){
+ 
+        //add index of z-constraint molecules into SimInfo's property list
+	vector<int> tempIndex = globals->getIndexOfAllZConsMols();
+	sort(tempIndex.begin(), tempIndex.end());
+	
+        IndexData* zconsIndex = new IndexData();
+        zconsIndex->setID("zconsindex");
+        zconsIndex->setIndexData(tempIndex);
+        info->addProperty(zconsIndex);
+      }
+      else{
+        sprintf( painCave.errMsg,
+                 "SimSetup error: If you use an ZConstraint\n"
+		 " , you must set index of z-constraint molecules.\n");
+        painCave.isFatal = 1;
+        simError();     
+      
+      }
+
+      //Determine the name of ouput file and add it into SimInfo's property list 
+      //Be careful, do not use inFileName, since it is a pointer which
+      //point to a string at master node, and slave nodes do not contain that string
+     
+      string zconsOutput(info->finalName);
+            
+      zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
+                 
+      StringData* zconsFilename = new StringData();
+      zconsFilename->setID("zconsfilename");
+      zconsFilename->setData(zconsOutput);
+
+      info->addProperty(zconsFilename);      
+      
+      myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff );
+        
+    break;
+    }
+    
   default:
     sprintf( painCave.errMsg,
 	     "SimSetup Error. Unrecognized ensemble in case statement.\n");