--- trunk/OOPSE/libmdtools/SimInfo.cpp	2004/06/01 18:42:58	1214
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2004/06/04 03:15:31	1234
@@ -14,6 +14,8 @@ using namespace std;
 
 #include "MatVec3.h"
 
+#include "ConstraintManager.hpp"
+
 #ifdef IS_MPI
 #include "mpiSimulation.hpp"
 #endif
@@ -76,6 +78,8 @@ SimInfo::SimInfo(){
 
   ngroup = 0;
 
+  consMan = NULL;
+  
   wrapMeSimInfo( this );
 }
 
@@ -88,7 +92,9 @@ SimInfo::~SimInfo(){
   
   for(i = properties.begin(); i != properties.end(); i++)
     delete (*i).second;
-  
+
+  if (!consMan)
+    delete consMan;  
 }
 
 void SimInfo::setBox(double newBox[3]) {
@@ -191,7 +197,7 @@ void SimInfo::calcHmatInv( void ) {
 
   if( oldOrtho != orthoRhombic ){
     
-    if( orthoRhombic ){
+    if( orthoRhombic ) {
       sprintf( painCave.errMsg,
 	       "OOPSE is switching from the default Non-Orthorhombic\n"
                "\tto the faster Orthorhombic periodic boundary computations.\n"
@@ -199,6 +205,7 @@ void SimInfo::calcHmatInv( void ) {
                "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
                "\tvariable ( currently set to %G ) smaller.\n",
 	       orthoTolerance);
+      painCave.severity = OOPSE_INFO;
       simError();
     }
     else {
@@ -210,6 +217,7 @@ void SimInfo::calcHmatInv( void ) {
                "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
                "\tvariable ( currently set to %G ) larger.\n",
 	       orthoTolerance);
+      painCave.severity = OOPSE_WARNING;
       simError();
     }
   }
@@ -459,13 +467,14 @@ void SimInfo::refreshSim(){
   //Most of the compilers will organize the memory of vector continuously
   setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, 
                   &nGlobalExcludes, globalExcludes, molMembershipArray, 
-                  &mfact[0], &ngroup, &FglobalGroupMembership[0], &isError);
-  
+                  &mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); 
+
   if( isError ){
     
     sprintf( painCave.errMsg,
              "There was an error setting the simulation information in fortran.\n" );
     painCave.isFatal = 1;
+    painCave.severity = OOPSE_ERROR;
     simError();
   }
   
@@ -516,6 +525,7 @@ void SimInfo::checkCutOffs( void ){
 	       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.severity = OOPSE_ERROR;
       painCave.isFatal = 1;
       simError();
     }    
@@ -524,6 +534,7 @@ void SimInfo::checkCutOffs( void ){
     sprintf( painCave.errMsg,
              "Trying to check cutoffs without a box.\n"
              "\tOOPSE should have better programmers than that.\n" );
+    painCave.severity = OOPSE_ERROR;
     painCave.isFatal = 1;
     simError();      
   }
@@ -596,6 +607,7 @@ void SimInfo::getFortranGroupArrays(SimInfo* info, 
 #endif
   for (int i = 0; i < numAtom; i++) 
     FglobalGroupMembership.push_back(globalGroupMembership[i] + 1);
+  
 
   myMols = info->molecules;
   numMol = info->n_mol;