--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/05/01 18:52:38	1144
+++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/06/04 03:15:31	1234
@@ -1,5 +1,6 @@
 #include <math.h>
 #include "OOPSEMinimizer.hpp"
+#include "ShakeMin.hpp"
 
 OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff ,
                                               MinimizerParameterSet * param)
@@ -17,7 +18,7 @@ OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
   curX = getCoor();
   curG.resize(ndim);
 
-  preMove();
+  //preMove();
 }
 
 OOPSEMinimizer::~OOPSEMinimizer(){
@@ -40,15 +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();
   
@@ -162,6 +167,7 @@ vector<double> OOPSEMinimizer::getCoor(){
 
 }
 
+/*
 int OOPSEMinimizer::shakeR(){
   int i, j;
   int done;
@@ -401,7 +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);
 }