--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/16 02:11:02	621
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/16 21:30:56	626
@@ -36,7 +36,15 @@ SimInfo::SimInfo(){
   rCut = 0.0;
   ecr = 0.0;
   est = 0.0;
+  oldEcr = 0.0;
+  oldRcut = 0.0;
 
+  haveOrigRcut = 0;
+  haveOrigEcr = 0;
+  boxIsInit = 0;
+  
+  
+
   usePBC = 0;
   useLJ = 0; 
   useSticky = 0;
@@ -75,16 +83,12 @@ void SimInfo::setBoxM( double theBox[3][3] ){
                          // [ 2 5 8 ]
   double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
 
+  
+  if( !boxIsInit ) boxIsInit = 1;
 
   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";
-
   calcBoxL();
   calcHmatInv();
 
@@ -97,44 +101,6 @@ void SimInfo::setBoxM( double theBox[3][3] ){
 
   setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
  
-  smallestBoxL = boxL[0];
-  if (boxL[1] < smallestBoxL) smallestBoxL = boxL[1];
-  if (boxL[2] > smallestBoxL) smallestBoxL = boxL[2];
-
-  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;
-
-    if (rCut > (rList - 1.0)) {
-      sprintf( painCave.errMsg,
-               "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();
-  }    
 }
  
 
@@ -310,19 +276,22 @@ void SimInfo::calcBoxL( void ){
   dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
   dsq = dx*dx + dy*dy + dz*dz;
   boxL[0] = sqrt( dsq );
+  maxCutoff = 0.5 * boxL[0];
 
   // boxLy
   
   dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
   dsq = dx*dx + dy*dy + dz*dz;
   boxL[1] = sqrt( dsq );
+  if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
 
   // boxLz
   
   dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
   dsq = dx*dx + dy*dy + dz*dz;
   boxL[2] = sqrt( dsq );
-  
+  if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
+
 }
 
 
@@ -402,17 +371,10 @@ void SimInfo::refreshSim(){
   int isError;
   int n_global;
   int* excl;
-  
-  fInfo.rrf = 0.0;
-  fInfo.rt = 0.0;
-  fInfo.dielect = 0.0;
 
-  fInfo.rlist = rList;
-  fInfo.rcut = rCut;
+  fInfo.dielect = 0.0;
 
   if( useDipole ){
-    fInfo.rrf = ecr;
-    fInfo.rt = ecr - est;
     if( useReactionField )fInfo.dielect = dielectric;
   }
 
@@ -461,3 +423,108 @@ void SimInfo::refreshSim(){
 
 }
 
+
+void SimInfo::setRcut( double theRcut ){
+
+  if( !haveOrigRcut ){
+    haveOrigRcut = 1;
+    origRcut = theRcut;
+  }
+
+  rCut = theRcut;
+  checkCutOffs();
+}
+
+void SimInfo::setEcr( double theEcr ){
+
+  if( !haveOrigEcr ){
+    haveOrigEcr = 1;
+    origEcr = theEcr;
+  }
+
+  ecr = theEcr;
+  checkCutOffs();
+}
+
+void SimInfo::setEcr( double theEcr, double theEst ){
+
+  est = theEst;
+  setEcr( theEcr );
+}
+
+
+void SimInfo::checkCutOffs( void ){
+
+  int cutChanged = 0;
+
+  if( boxIsInit ){
+    
+    //we need to check cutOffs against the box
+    
+    if( maxCutoff > rCut ){
+      if( rCut < origRcut ){
+	rCut = origRcut;
+	if (rCut > maxCutoff) rCut = maxCutoff;
+	
+	sprintf( painCave.errMsg,
+		 "New Box size is setting the long range cutoff radius "
+		 "to %lf\n",
+		 rCut );
+	painCave.isFatal = 0;
+	simError();
+      }
+    }
+
+    if( maxCutoff > ecr ){
+      if( ecr < origEcr ){
+	rCut = origEcr;
+	if (ecr > maxCutoff) ecr = maxCutoff;
+	
+	sprintf( painCave.errMsg,
+		 "New Box size is setting the electrostaticCutoffRadius "
+		 "to %lf\n",
+		 ecr );
+	painCave.isFatal = 0;
+	simError();
+      }
+    }
+
+
+    if (rCut > maxCutoff) {
+      sprintf( painCave.errMsg,
+               "New Box size is setting the long range cutoff radius "
+	       "to %lf\n",
+               maxCutoff );
+      painCave.isFatal = 0;
+      simError();
+      rCut = maxCutoff;
+    }
+
+    if( ecr > maxCutoff){
+      sprintf( painCave.errMsg,
+               "New Box size is setting the electrostaticCutoffRadius "
+               "to %lf\n",
+               maxCutoff  );
+      painCave.isFatal = 0;
+      simError();      
+      ecr = maxCutoff;
+    }
+
+    
+  }
+   
+
+  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
+
+  // rlist is the 1.0 plus max( rcut, ecr )
+  
+  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
+
+  if( cutChanged ){
+    
+    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
+  }
+
+  oldEcr = ecr;
+  oldRcut = rCut;
+}