--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/14 21:28:54	597
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/15 22:22:41	619
@@ -34,6 +34,8 @@ SimInfo::SimInfo(){
   setTemp = 0;
   thermalTime = 0.0;
   rCut = 0.0;
+  ecr = 0.0;
+  est = 0.0;
 
   usePBC = 0;
   useLJ = 0; 
@@ -77,11 +79,11 @@ void SimInfo::setBoxM( double theBox[3][3] ){
   for(i=0; i < 3; i++) 
     for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
   
-  cerr 
-    << "setting Hmat ->\n"
-    << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
-    << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
-    << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
+  //  cerr 
+  // << "setting Hmat ->\n"
+  // << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
+  // << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
+  // << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
 
   calcBoxL();
   calcHmatInv();
@@ -122,22 +124,21 @@ void SimInfo::setBoxM( double theBox[3][3] ){
     refreshSim();
   }
 
-  if (rCut > maxCutoff) {
+  if( ecr > maxCutoff ){
+
     sprintf( painCave.errMsg,
-             "New Box size is forcing cutoff radius down to %lf\n",
+             "New Box size is forcing electrostatic cutoff radius "
+	     "down to %lf\n",
              maxCutoff );
     painCave.isFatal = 0;
     simError();
 
-    status = 0;
-    LJ_new_rcut(&rCut, &status);
-    if (status != 0) {
-      sprintf( painCave.errMsg,
-               "Error in recomputing LJ shifts based on new rcut\n");
-      painCave.isFatal = 1;
-      simError();
-    }
+    ecr = maxCutoff;
+    est = 0.05 * ecr;
+
+    refreshSim();
   }
+    
 }
  
 
@@ -153,7 +154,7 @@ void SimInfo::scaleBox(double scale) {
   double theBox[3][3];
   int i, j;
 
-  cerr << "Scaling box by " << scale << "\n";
+  // cerr << "Scaling box by " << scale << "\n";
 
   for(i=0; i<3; i++) 
     for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;