--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/15 19:56:08	617
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/16 02:11:02	621
@@ -34,6 +34,8 @@ SimInfo::SimInfo(){
   setTemp = 0;
   thermalTime = 0.0;
   rCut = 0.0;
+  ecr = 0.0;
+  est = 0.0;
 
   usePBC = 0;
   useLJ = 0; 
@@ -95,9 +97,9 @@ void SimInfo::setBoxM( double theBox[3][3] ){
 
   setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
  
-  smallestBoxL = boxLx;
-  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
-  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
+  smallestBoxL = boxL[0];
+  if (boxL[1] < smallestBoxL) smallestBoxL = boxL[1];
+  if (boxL[2] > smallestBoxL) smallestBoxL = boxL[2];
 
   maxCutoff = smallestBoxL / 2.0;
 
@@ -107,37 +109,32 @@ void SimInfo::setBoxM( double theBox[3][3] ){
              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();
-
-    rCut = rList - 1.0;
-
-    // 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) {
+    if (rCut > (rList - 1.0)) {
       sprintf( painCave.errMsg,
-               "Error in recomputing LJ shifts based on new rcut\n");
-      painCave.isFatal = 1;
+               "New Box size is forcing LJ cutoff radius down to %lf\n",
+               rList - 1.0 );
+      painCave.isFatal = 0;
       simError();
+      rCut = rList - 1.0;
     }
-  }
+
+    if( ecr > (rList - 1.0) ){
+      sprintf( painCave.errMsg,
+               "New Box size is forcing electrostaticCutoffRadius "
+               "down to %lf\n"
+               "electrostaticSkinThickness is now %lf\n",
+               rList - 1.0, 0.05*(rList-1.0) );
+      painCave.isFatal = 0;
+      simError();      
+      ecr = maxCutoff;
+      est = 0.05 * ecr;
+    }
+
+    // At least one of the radii changed, so we need a refresh:
+    refreshSim();
+  }    
 }
  
 
@@ -312,19 +309,19 @@ void SimInfo::calcBoxL( void ){
   
   dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
   dsq = dx*dx + dy*dy + dz*dz;
-  boxLx = sqrt( dsq );
+  boxL[0] = sqrt( dsq );
 
   // boxLy
   
   dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
   dsq = dx*dx + dy*dy + dz*dz;
-  boxLy = sqrt( dsq );
+  boxL[1] = sqrt( dsq );
 
   // boxLz
   
   dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
   dsq = dx*dx + dy*dy + dz*dz;
-  boxLz = sqrt( dsq );
+  boxL[2] = sqrt( dsq );
   
 }