--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/04/12 20:32:20	1097
+++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/06/04 03:15:31	1234
@@ -1,13 +1,15 @@
 #include <math.h>
 #include "OOPSEMinimizer.hpp"
+#include "ShakeMin.hpp"
 
 OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff ,
                                               MinimizerParameterSet * param)
                      :RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){
+  dumpOut = NULL;
+  statOut = NULL;
 
   tStats = new Thermo(info);
-  dumpOut = new DumpWriter(info);
-  statOut = new StatWriter(info);
+
   
   paramSet = param;
 
@@ -16,13 +18,15 @@ OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
   curX = getCoor();
   curG.resize(ndim);
 
-  preMove();
+  //preMove();
 }
 
 OOPSEMinimizer::~OOPSEMinimizer(){
   delete tStats;
-  delete dumpOut;
-  delete statOut;
+  if(dumpOut)
+    delete dumpOut;
+  if(statOut)
+    delete statOut;
   delete paramSet;
 }
 
@@ -37,15 +41,19 @@ void OOPSEMinimizer::calcEnergyGradient(vector<double>
   
   setCoor(x);
 
-  if (nConstrained && bShake){
-    shakeStatus = shakeR();
-  }
+  //if (nConstrained && bShake){
+  //  shakeStatus = shakeR();
+  //}
+
+  shakeAlgo->doShakeR();
       
   calcForce(1, 1);
   
-  if (nConstrained && bShake){
-    shakeStatus |= shakeF();
-  }
+  //if (nConstrained && bShake){
+  //  shakeStatus |= shakeF();
+  //}
+
+  shakeAlgo->doShakeF();
   
   x = getCoor();
   
@@ -159,6 +167,7 @@ vector<double> OOPSEMinimizer::getCoor(){
 
 }
 
+/*
 int OOPSEMinimizer::shakeR(){
   int i, j;
   int done;
@@ -398,7 +407,9 @@ int OOPSEMinimizer::shakeF(){
     return 1;
 }
 
-    //calculate the value of object function
+*/
+
+//calculate the value of object function
 void OOPSEMinimizer::calcF(){
   calcEnergyGradient(curX, curG, curF, egEvalStatus);
 }
@@ -483,7 +494,7 @@ void OOPSEMinimizer::printMinimizerInfo(){
 
 /**
  * In thoery, we need to find the minimum along the search direction
- * However, function evaluation is too expensive. I
+ * However, function evaluation is too expensive. 
  * At the very begining of the problem, we check the search direction and make sure
  * it is a descent direction
  * we will compare the energy of two end points,
@@ -692,6 +703,9 @@ void OOPSEMinimizer::minimize(){
   
   if (bVerbose)
     printMinimizerInfo();
+
+  dumpOut = new DumpWriter(info);
+  statOut = new StatWriter(info);
   
   init();