--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/06/04 03:15:31	1234
+++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/07/16 16:29:44	1330
@@ -1,10 +1,11 @@
 #include <math.h>
 #include "OOPSEMinimizer.hpp"
 #include "ShakeMin.hpp"
+#include "Integrator.cpp"
 
 OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, ForceFields* the_ff ,
-                                              MinimizerParameterSet * param)
-                     :RealIntegrator(theInfo, the_ff), bVerbose(false), bShake(true){
+                                              MinimizerParameterSet * param) :
+              RealIntegrator(theInfo, the_ff), bShake(true), bVerbose(false) {
   dumpOut = NULL;
   statOut = NULL;
 
@@ -18,7 +19,8 @@ OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
   curX = getCoor();
   curG.resize(ndim);
 
-  //preMove();
+  shakeAlgo = new ShakeMinFramework(theInfo);
+  shakeAlgo->doPreConstraint();
 }
 
 OOPSEMinimizer::~OOPSEMinimizer(){
@@ -38,23 +40,25 @@ void OOPSEMinimizer::calcEnergyGradient(vector<double>
   double force[3];
   double dAtomGrad[6];
   int shakeStatus;
+
+  status = 1;
   
   setCoor(x);
 
-  //if (nConstrained && bShake){
-  //  shakeStatus = shakeR();
-  //}
+  if (bShake){
+    shakeStatus = shakeAlgo->doShakeR();
+    if(shakeStatus < 0)
+      status = -1;
+  }
 
-  shakeAlgo->doShakeR();
-      
   calcForce(1, 1);
-  
-  //if (nConstrained && bShake){
-  //  shakeStatus |= shakeF();
-  //}
+
+  if (bShake){
+    shakeStatus = shakeAlgo->doShakeF();
+    if(shakeStatus < 0)
+      status = -1;
+  }
 
-  shakeAlgo->doShakeF();
-  
   x = getCoor();
   
 
@@ -88,7 +92,6 @@ void OOPSEMinimizer::calcEnergyGradient(vector<double>
  
   energy = tStats->getPotential();
 
-  status = shakeStatus;
 }
 
 /**
@@ -547,6 +550,7 @@ int OOPSEMinimizer::doLineSearch(vector<double>& direc
   lsTol = paramSet->getLineSearchTol();
         
   //calculate the derivative at a = 0 
+  slopeA = 0;
   for (size_t i = 0; i < ndim; i++)
     slopeA += curG[i]*direction[i];
 
@@ -721,6 +725,9 @@ void OOPSEMinimizer::minimize(){
 
     stepStatus = step();
 
+    if (bShake)
+      shakeAlgo->doPreConstraint();
+    
     if (stepStatus < 0){
       saveResult();
       minStatus = MIN_LSERROR;
@@ -733,11 +740,6 @@ void OOPSEMinimizer::minimize(){
       writeOut(curX, curIter); 
     }
 
-    //if (curIter == nextResetIter){
-    //  reset();
-    //  nextResetIter += resetFrq;      
-    //}
-
     convgStatus = checkConvg();
 
     if (convgStatus > 0){