--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/01/26 21:52:56	984
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/02/06 19:05:07	1032
@@ -9,6 +9,7 @@
 #include "parse_me.h"
 #include "Integrator.hpp"
 #include "simError.h"
+#include "ConjugateMinimizer.hpp"
 
 #ifdef IS_MPI
 #include "mpiBASS.h"
@@ -24,9 +25,10 @@
 #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 +146,13 @@ 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 +640,9 @@ 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 +845,9 @@ 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 +1142,10 @@ void SimSetup::createFF(void){
 
     case FF_EAM:
       the_ff = new EAM_FF();
+      break;
+
+    case FF_H2O:
+      the_ff = new WATER();
       break;
 
     default:
@@ -1697,4 +1709,78 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){
   
   //push data into siminfo, therefore, we can retrieve later
   theInfo.addProperty(zconsParaData);
+}
+
+void SimSetup::makeMinimizer(){
+
+  OOPSEMinimizerBase* myOOPSEMinimizerBase;
+  ObjFunctor1 * objFunc;
+  OutputFunctor* outputFunc;
+  ConcreteNLModel1* nlp;
+  MinimizerParameterSet* param;
+  ConjugateMinimizerBase* minimizer;
+  int dim;
+  
+  for (int i = 0; i < nInfo; i++){
+    //creat
+    myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
+
+    //creat the object functor;
+    objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase>
+                                              (myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient);
+
+    //creat output functor;
+    outputFunc =  new ClassMemOutputFunctor<OOPSEMinimizerBase>
+                               (myOOPSEMinimizerBase, &OOPSEMinimizerBase::output);
+
+    //creat nonlinear model
+    dim = myOOPSEMinimizerBase->getDim();    
+    nlp = new ConcreteNLModel1(dim, objFunc);
+
+    //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->haveMinResetFrq()){
+      param->setResetFrq(globals->getMinResetFrq());
+    }
+
+    if (globals->haveMinLSMaxIter()){
+      param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
+    }    
+
+    if (globals->haveMinLSTol()){
+      param->setLineSearchTol(globals->getMinLSTol());
+    }     
+    
+     //creat the minimizer
+     minimizer = new PRCGMinimizer(nlp, param);
+     minimizer->setLineSearchStrategy(nlp, GoldenSection);
+     minimizer->setOutputFunctor(outputFunc);
+
+     //store the minimizer into simInfo
+     info[i].the_minimizer = minimizer;
+     info[i].has_minimizer = true;
+  }
+
 }