--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/11/06 19:11:38	853
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/11/06 22:01:37	855
@@ -49,8 +49,10 @@ SimInfo::SimInfo(){
   boxIsInit = 0;
   
   resetTime = 1e99;
-  
 
+  orthoTolerance = 1E-6;
+  useInitXSstate = true;
+
   usePBC = 0;
   useLJ = 0; 
   useSticky = 0;
@@ -161,7 +163,7 @@ void SimInfo::calcHmatInv( void ) {
   smallDiag = fabs(Hmat[0][0]);
   if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
   if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
-  tol = smallDiag * 1E-6;
+  tol = smallDiag * orthoTolerance;
 
   orthoRhombic = 1;
   
@@ -180,13 +182,15 @@ 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 ortho tolerance in SimInfo.\n" );
+	       "       If this is a bad thing, change the orthoBoxTolerance( currently %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 ortho tolerance in SimInfo.\n" );
+	       "       If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n",
+	       orthoTolerance);
       simError();
     }
   }