--- trunk/OOPSE/libmdtools/SimSetup.cpp	2004/02/09 14:48:57	1041
+++ trunk/OOPSE/libmdtools/SimSetup.cpp	2004/03/17 14:22:59	1093
@@ -9,7 +9,8 @@
 #include "parse_me.h"
 #include "Integrator.hpp"
 #include "simError.h"
-#include "ConjugateMinimizer.hpp"
+//#include "ConjugateMinimizer.hpp"
+#include "OOPSEMinimizer.hpp"
 
 #ifdef IS_MPI
 #include "mpiBASS.h"
@@ -1663,6 +1664,33 @@ 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);  
+  }
+
+  //set zconsUsingSMD
+  IntData* zconsUsingSMD = new IntData();
+  zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
+
+  if (globals->haveZConsUsingSMD()){
+    zconsUsingSMD->setData(globals->getZconsUsingSMD());
+    theInfo.addProperty(zconsUsingSMD);  
+  }
+
   //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
@@ -1692,7 +1720,8 @@ void SimSetup::setupZConstraint(SimInfo& theInfo){
     tempParaItem.zPos = zconStamp[i]->getZpos();
     tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
     tempParaItem.kRatio = zconStamp[i]->getKratio();
-
+    tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
+    tempParaItem.cantVel = zconStamp[i]->getCantVel();    
     zconsParaData->addItem(tempParaItem);
   }
 
@@ -1713,33 +1742,12 @@ void SimSetup::makeMinimizer(){
 
 void SimSetup::makeMinimizer(){
 
-  OOPSEMinimizerBase* myOOPSEMinimizerBase;
-  ObjFunctor1 * objFunc;
-  OutputFunctor* outputFunc;
-  ConcreteNLModel1* nlp;
+  OOPSEMinimizer* myOOPSEMinimizer;
   MinimizerParameterSet* param;
-  ConjugateMinimizerBase* minimizer;
-  int dim;
+  char minimizerName[100];
   
   for (int i = 0; i < nInfo; i++){
-    //creat
-    myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
-
-     info[i].the_integrator = myOOPSEMinimizerBase;
-    //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);
-
-    nlp->setX(myOOPSEMinimizerBase->getCoor());
-
+    
     //prepare parameter set for minimizer
     param = new MinimizerParameterSet();
     param->setDefaultParameter();
@@ -1764,8 +1772,8 @@ void SimSetup::makeMinimizer(){
       param->setWriteFrq(globals->getMinWriteFrq());
     }
     
-    if (globals->haveMinResetFrq()){
-      param->setResetFrq(globals->getMinResetFrq());
+    if (globals->haveMinStepSize()){
+      param->setStepSize(globals->getMinStepSize());
     }
 
     if (globals->haveMinLSMaxIter()){
@@ -1775,14 +1783,28 @@ void SimSetup::makeMinimizer(){
     if (globals->haveMinLSTol()){
       param->setLineSearchTol(globals->getMinLSTol());
     }     
-    
-     //creat the minimizer
-     minimizer = new PRCGMinimizer(nlp, param);
-     minimizer->setLineSearchStrategy(nlp, GoldenSection);
-     minimizer->setOutputFunctor(outputFunc);
 
+    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 = minimizer;
+     info[i].the_minimizer = myOOPSEMinimizer;
      info[i].has_minimizer = true;
   }