--- trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/02/24 15:44:45	1064
+++ trunk/OOPSE/libmdtools/OOPSEMinimizer.cpp	2004/03/01 20:01:50	1074
@@ -18,6 +18,7 @@ OOPSEMinimizer::OOPSEMinimizer( SimInfo *theInfo, Forc
   curX = getCoor();
   curG.resize(ndim);
 
+  preMove();
 }
 
 OOPSEMinimizer::~OOPSEMinimizer(){
@@ -517,6 +518,7 @@ int OOPSEMinimizer::doLineSearch(vector<double>& direc
   double mu;
   double eta;
   double ftol;  
+  double lsTol;
 
   xa.resize(ndim);
   xb.resize(ndim);
@@ -532,6 +534,7 @@ int OOPSEMinimizer::doLineSearch(vector<double>& direc
   ga = curG;
   c = a + stepSize; 
   ftol = paramSet->getFTol();
+  lsTol = paramSet->getLineSearchTol();
         
   //calculate the derivative at a = 0 
   for (size_t i = 0; i < ndim; i++)
@@ -598,6 +601,12 @@ int OOPSEMinimizer::doLineSearch(vector<double>& direc
       eta = 3 *(fa -fc) /(c - a) + slopeA + slopeC;
       mu = sqrt(eta * eta - slopeA * slopeC);      
       b = a + (c - a) * (1 - (slopeC + mu - eta) /(slopeC - slopeA + 2 * mu));       
+
+      if (b < lsTol){
+        if (bVerbose)
+          cout << "stepSize is less than line search tolerance" << endl;
+        break;        
+      }
     //}
 
     // Take a trial step to this new point - new coords in xb