--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/09/15 16:52:02	763
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/09/16 20:02:11	767
@@ -385,7 +385,23 @@ int SimInfo::getNDFraw() {
 
   return ndfRaw;
 }
- 
+
+int SimInfo::getNDFtranslational() {
+  int ndfTrans_local, ndfTrans;
+
+  ndfTrans_local = 3 * n_atoms - n_constraints;
+
+#ifdef IS_MPI
+  MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
+#else
+  ndfTrans = ndfTrans_local;
+#endif
+
+  ndfTrans = ndfTrans - 3 - nZconstraints;
+
+  return ndfTrans;
+}
+
 void SimInfo::refreshSim(){
 
   simtype fInfo;
@@ -441,7 +457,7 @@ void SimInfo::refreshSim(){
 
   this->ndf = this->getNDF();
   this->ndfRaw = this->getNDFraw();
-
+  this->ndfTrans = this->getNDFtranslational();
 }
 
 
@@ -500,7 +516,7 @@ void SimInfo::checkCutOffs( void ){
 
     if( maxCutoff > ecr ){
       if( ecr < origEcr ){
-	rCut = origEcr;
+	ecr = origEcr;
 	if (ecr > maxCutoff) ecr = maxCutoff;
 	
 	sprintf( painCave.errMsg,
@@ -533,23 +549,29 @@ void SimInfo::checkCutOffs( void ){
       ecr = maxCutoff;
     }
 
-    
-  }
-   
-
-  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
+ 
+    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 ){
+    // rlist is the 1.0 plus max( rcut, ecr )
     
-    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
+    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
+    
+    if( cutChanged ){
+      
+      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
+    }
+    
+    oldEcr = ecr;
+    oldRcut = rCut;
+
+  } else {
+    // initialize this stuff before using it, OK?
+      sprintf( painCave.errMsg,
+               "Trying to check cutoffs without a box. Be smarter.\n" );
+      painCave.isFatal = 1;
+      simError();      
   }
 
-  oldEcr = ecr;
-  oldRcut = rCut;
 }
 
 void SimInfo::addProperty(GenericData* prop){