--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/11/10 21:50:36	859
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2004/01/19 21:17:39	965
@@ -20,6 +20,9 @@ inline double roundMe( double x ){
   return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
 }
 	  
+inline double min( double a, double b ){
+  return (a < b ) ? a : b;
+}
 
 SimInfo* currentInfo;
 
@@ -52,7 +55,8 @@ SimInfo::SimInfo(){
   usePBC = 0;
   useLJ = 0; 
   useSticky = 0;
-  useDipole = 0;
+  useCharges = 0;
+  useDipoles = 0;
   useReactionField = 0;
   useGB = 0;
   useEAM = 0;
@@ -176,15 +180,17 @@ void SimInfo::calcHmatInv( void ) {
     
     if( orthoRhombic ){
       sprintf( painCave.errMsg,
-	       "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n"
-	       "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
+	       "Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n"
+	       "\tIf this is a bad thing, change the orthoBoxTolerance\n"
+               "\tvariable ( currently set to %G ).\n",
 	       orthoTolerance);
       simError();
     }
     else {
       sprintf( painCave.errMsg,
-	       "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n"
-	       "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
+	       "Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n"
+	       "\tIf this is a bad thing, change the orthoBoxTolerance\n"
+               "\tvariable ( currently set to %G ).\n",
 	       orthoTolerance);
       simError();
     }
@@ -477,7 +483,7 @@ void SimInfo::refreshSim(){
 
   fInfo.dielect = 0.0;
 
-  if( useDipole ){
+  if( useDipoles ){
     if( useReactionField )fInfo.dielect = dielectric;
   }
 
@@ -486,7 +492,8 @@ void SimInfo::refreshSim(){
   fInfo.SIM_uses_LJ = useLJ;
   fInfo.SIM_uses_sticky = useSticky;
   //fInfo.SIM_uses_sticky = 0;
-  fInfo.SIM_uses_dipoles = useDipole;
+  fInfo.SIM_uses_charges = useCharges;
+  fInfo.SIM_uses_dipoles = useDipoles;
   //fInfo.SIM_uses_dipoles = 0;
   //fInfo.SIM_uses_RF = useReactionField;
   fInfo.SIM_uses_RF = 0;
@@ -539,11 +546,10 @@ void SimInfo::setDefaultEcr( double theEcr ){
 void SimInfo::setDefaultEcr( double theEcr ){
 
   haveEcr = 1;
+  ecr = theEcr;
   
   ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
 
-  ecr = theEcr;
-
   notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
 }
 
@@ -563,8 +569,14 @@ void SimInfo::checkCutOffs( void ){
     if( rCut > maxCutoff ){
       sprintf( painCave.errMsg,
 	       "Box size is too small for the long range cutoff radius, "
-	       "%lf, at time %lf\n",
-	       rCut, currentTime );
+	       "%G, at time %G\n"
+	       "\t[ %G %G %G ]\n"
+	       "\t[ %G %G %G ]\n"
+	       "\t[ %G %G %G ]\n",
+	       rCut, currentTime,
+	       Hmat[0][0], Hmat[0][1], Hmat[0][2],
+	       Hmat[1][0], Hmat[1][1], Hmat[1][2],
+	       Hmat[2][0], Hmat[2][1], Hmat[2][2]);
       painCave.isFatal = 1;
       simError();
     }
@@ -573,8 +585,14 @@ void SimInfo::checkCutOffs( void ){
       if( ecr > maxCutoff ){
 	sprintf( painCave.errMsg,
 		 "Box size is too small for the electrostatic cutoff radius, "
-		 "%lf, at time %lf\n",
-		 ecr, currentTime );
+		 "%G, at time %G\n"
+		 "\t[ %G %G %G ]\n"
+		 "\t[ %G %G %G ]\n"
+		 "\t[ %G %G %G ]\n",
+		 ecr, currentTime,
+		 Hmat[0][0], Hmat[0][1], Hmat[0][2],
+		 Hmat[1][0], Hmat[1][1], Hmat[1][2],
+		 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
 	painCave.isFatal = 1;
 	simError();
       }
@@ -582,7 +600,8 @@ void SimInfo::checkCutOffs( void ){
   } else {
     // initialize this stuff before using it, OK?
     sprintf( painCave.errMsg,
-             "Trying to check cutoffs without a box. Be smarter.\n" );
+             "Trying to check cutoffs without a box.\n"
+             "\tOOPSE should have better programmers than that.\n" );
     painCave.isFatal = 1;
     simError();      
   }