--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/11/21 20:10:02	874
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2004/02/06 18:58:06	1031
@@ -55,13 +55,17 @@ SimInfo::SimInfo(){
   usePBC = 0;
   useLJ = 0; 
   useSticky = 0;
-  useDipole = 0;
+  useCharges = 0;
+  useDipoles = 0;
   useReactionField = 0;
   useGB = 0;
   useEAM = 0;
 
   myConfiguration = new SimState();
 
+  has_minimizer = false;
+  the_minimizer =NULL;
+
   wrapMeSimInfo( this );
 }
 
@@ -179,15 +183,17 @@ 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();
     }
@@ -480,7 +486,7 @@ void SimInfo::refreshSim(){
 
   fInfo.dielect = 0.0;
 
-  if( useDipole ){
+  if( useDipoles ){
     if( useReactionField )fInfo.dielect = dielectric;
   }
 
@@ -489,10 +495,11 @@ 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;
+  fInfo.SIM_uses_RF = useReactionField;
+  //fInfo.SIM_uses_RF = 0;
   fInfo.SIM_uses_GB = useGB;
   fInfo.SIM_uses_EAM = useEAM;
 
@@ -566,9 +573,9 @@ void SimInfo::checkCutOffs( void ){
       sprintf( painCave.errMsg,
 	       "Box size is too small for the long range cutoff radius, "
 	       "%G, at time %G\n"
-	       "  [ %G %G %G ]\n"
-	       "  [ %G %G %G ]\n"
-	       "  [ %G %G %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],
@@ -582,9 +589,9 @@ void SimInfo::checkCutOffs( void ){
 	sprintf( painCave.errMsg,
 		 "Box size is too small for the electrostatic cutoff radius, "
 		 "%G, at time %G\n"
-		 "  [ %G %G %G ]\n"
-		 "  [ %G %G %G ]\n"
-		 "  [ %G %G %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],
@@ -596,7 +603,8 @@ 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();      
   }