--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/01/26 21:52:56	984
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/03/16 19:22:56	1091
@@ -9,6 +9,8 @@
 #include "parse_me.h"
 #include "Integrator.hpp"
 #include "simError.h"
+//#include "ConjugateMinimizer.hpp"
+#include "OOPSEMinimizer.hpp"
 
 #ifdef IS_MPI
 #include "mpiBASS.h"
@@ -24,9 +26,10 @@
 #define NPTxyz_ENS     4
 
 
-#define FF_DUFF 0
-#define FF_LJ   1
-#define FF_EAM  2
+#define FF_DUFF  0
+#define FF_LJ    1
+#define FF_EAM   2
+#define FF_H2O   3
 
 using namespace std;
 
@@ -144,10 +147,13 @@ void SimSetup::createSim(void){
 
   makeOutNames();
 
-  // make the integrator
-
-  makeIntegrator();
-
+  if (globals->haveMinimizer())
+    // make minimizer
+    makeMinimizer();
+  else
+    // make the integrator
+    makeIntegrator();
+  
 #ifdef IS_MPI
   mpiSim->mpiRefresh();
 #endif
@@ -635,6 +641,9 @@ void SimSetup::gatherInfo(void){
   else if (!strcasecmp(force_field, "EAM")){
     ffCase = FF_EAM;
   }
+  else if (!strcasecmp(force_field, "WATER")){
+    ffCase = FF_H2O;
+  }
   else{
     sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
             force_field);
@@ -837,9 +846,9 @@ void SimSetup::gatherInfo(void){
   for (int i = 0; i < nInfo; i++){
     info[i].setSeed(seedValue);
   }
-
+  
 #ifdef IS_MPI
-  strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
+  strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
   MPIcheckPoint();
 #endif // is_mpi
 }
@@ -1134,6 +1143,10 @@ void SimSetup::createFF(void){
 
     case FF_EAM:
       the_ff = new EAM_FF();
+      break;
+
+    case FF_H2O:
+      the_ff = new WATER();
       break;
 
     default:
@@ -1650,7 +1663,26 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){
   }
 
   theInfo.addProperty(zconsForcePolicy);
+
+  //set zcons gap
+  DoubleData* zconsGap = new DoubleData();
+  zconsGap->setID(ZCONSGAP_ID);
+
+  if (globals->haveZConsGap()){
+    zconsGap->setData(globals->getZconsGap());
+    theInfo.addProperty(zconsGap);  
+  }
 
+  //set zcons fixtime
+  DoubleData* zconsFixtime = new DoubleData();
+  zconsFixtime->setID(ZCONSFIXTIME_ID);
+
+  if (globals->haveZConsFixTime()){
+    zconsFixtime->setData(globals->getZconsFixtime());
+    theInfo.addProperty(zconsFixtime);  
+  }
+
+
   //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
@@ -1697,4 +1729,74 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){
   
   //push data into siminfo, therefore, we can retrieve later
   theInfo.addProperty(zconsParaData);
+}
+
+void SimSetup::makeMinimizer(){
+
+  OOPSEMinimizer* myOOPSEMinimizer;
+  MinimizerParameterSet* param;
+  char minimizerName[100];
+  
+  for (int i = 0; i < nInfo; i++){
+    
+    //prepare parameter set for minimizer
+    param = new MinimizerParameterSet();
+    param->setDefaultParameter();
+
+    if (globals->haveMinimizer()){
+      param->setFTol(globals->getMinFTol());
+    }
+
+    if (globals->haveMinGTol()){
+      param->setGTol(globals->getMinGTol());
+    }
+
+    if (globals->haveMinMaxIter()){
+      param->setMaxIteration(globals->getMinMaxIter());
+    }
+
+    if (globals->haveMinWriteFrq()){
+      param->setMaxIteration(globals->getMinMaxIter());
+    }
+
+    if (globals->haveMinWriteFrq()){
+      param->setWriteFrq(globals->getMinWriteFrq());
+    }
+    
+    if (globals->haveMinStepSize()){
+      param->setStepSize(globals->getMinStepSize());
+    }
+
+    if (globals->haveMinLSMaxIter()){
+      param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
+    }    
+
+    if (globals->haveMinLSTol()){
+      param->setLineSearchTol(globals->getMinLSTol());
+    }     
+
+    strcpy(minimizerName, globals->getMinimizer());
+
+    if (!strcasecmp(minimizerName, "CG")){
+      myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
+    }
+    else if (!strcasecmp(minimizerName, "SD")){
+    //myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
+      myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
+    }
+    else{
+          sprintf(painCave.errMsg,
+                  "SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
+          painCave.isFatal = 0;
+          simError();
+
+      myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);          
+    }
+     info[i].the_integrator = myOOPSEMinimizer;
+
+     //store the minimizer into simInfo
+     info[i].the_minimizer = myOOPSEMinimizer;
+     info[i].has_minimizer = true;
+  }
+
 }