--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/08 20:56:10	574
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/09 22:14:06	586
@@ -47,65 +47,18 @@ void SimInfo::setBox(double newBox[3]) {
 }
 
 void SimInfo::setBox(double newBox[3]) {
-
-  double smallestBoxL, maxCutoff;
-  int status;
+  
   int i;
+  double tempMat[9];
 
-  for(i=0; i<9; i++) Hmat[i] = 0.0;;
+  for(i=0; i<9; i++) tempMat[i] = 0.0;;
 
-  Hmat[0] = newBox[0];
-  Hmat[4] = newBox[1];
-  Hmat[8] = newBox[2];
-
-  calcHmatI();
-  calcBoxL();
-
-  setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
-
-  smallestBoxL = boxLx;
-  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
-  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
-
-  maxCutoff = smallestBoxL / 2.0;
-
-  if (rList > maxCutoff) {
-    sprintf( painCave.errMsg,
-             "New Box size is forcing neighborlist radius down to %lf\n",
-             maxCutoff );
-    painCave.isFatal = 0;
-    simError();
-
-    rList = maxCutoff;
-
-    sprintf( painCave.errMsg,
-             "New Box size is forcing cutoff radius down to %lf\n",
-             maxCutoff - 1.0 );
-    painCave.isFatal = 0;
-    simError();
+  tempMat[0] = newBox[0];
+  tempMat[4] = newBox[1];
+  tempMat[8] = newBox[2];
 
-    rCut = rList - 1.0;
+  setBoxM( tempMat );
 
-    // list radius changed so we have to refresh the simulation structure.
-    refreshSim();
-  }
-
-  if (rCut > maxCutoff) {
-    sprintf( painCave.errMsg,
-             "New Box size is forcing 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();
-    }
-  }
 }
 
 void SimInfo::setBoxM( double theBox[9] ){
@@ -114,8 +67,17 @@ void SimInfo::setBoxM( double theBox[9] ){
   double smallestBoxL, maxCutoff;
 
   for(i=0; i<9; i++) Hmat[i] = theBox[i];
+
+  cerr 
+    << "setting Hmat ->\n"
+    << "[ " << Hmat[0] << ", " << Hmat[3] << ", " << Hmat[6] << " ]\n"
+    << "[ " << Hmat[1] << ", " << Hmat[4] << ", " << Hmat[7] << " ]\n"
+    << "[ " << Hmat[2] << ", " << Hmat[5] << ", " << Hmat[8] << " ]\n";
+
   calcHmatI();
   calcBoxL();
+
+
 
   setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
  
@@ -175,6 +137,8 @@ void SimInfo::scaleBox(double scale) {
 void SimInfo::scaleBox(double scale) {
   double theBox[9];
   int i;
+
+  cerr << "Scaling box by " << scale << "\n";
 
   for(i=0; i<9; i++) theBox[i] = Hmat[i]*scale;