--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/09/22 23:07:57	781
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/10/30 18:59:20	845
@@ -1,6 +1,6 @@
-#include <cstdlib>
-#include <cstring>
-#include <cmath>
+#include <stdlib.h>
+#include <string.h>
+#include <math.h>
 
 #include <iostream>
 using namespace std;
@@ -94,8 +94,7 @@ void SimInfo::setBoxM( double theBox[3][3] ){
 
 void SimInfo::setBoxM( double theBox[3][3] ){
   
-  int i, j, status;
-  double smallestBoxL, maxCutoff;
+  int i, j;
   double FortranHmat[9]; // to preserve compatibility with Fortran the
                          // ordering in the array is as follows:
                          // [ 0 3 6 ]
@@ -302,7 +301,6 @@ void SimInfo::calcBoxL( void ){
 void SimInfo::calcBoxL( void ){
 
   double dx, dy, dz, dsq;
-  int i;
 
   // boxVol = Determinant of Hmat
 
@@ -372,7 +370,7 @@ void SimInfo::wrapVector( double thePos[3] ){
 
 void SimInfo::wrapVector( double thePos[3] ){
 
-  int i, j, k;
+  int i;
   double scaled[3];
 
   if( !orthoRhombic ){
@@ -410,7 +408,7 @@ int SimInfo::getNDF(){
 
 
 int SimInfo::getNDF(){
-  int ndf_local, ndf;
+  int ndf_local;
   
   ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
 
@@ -426,7 +424,7 @@ int SimInfo::getNDFraw() {
 }
 
 int SimInfo::getNDFraw() {
-  int ndfRaw_local, ndfRaw;
+  int ndfRaw_local;
 
   // Raw degrees of freedom that we have to set
   ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
@@ -441,7 +439,7 @@ int SimInfo::getNDFtranslational() {
 }
 
 int SimInfo::getNDFtranslational() {
-  int ndfTrans_local, ndfTrans;
+  int ndfTrans_local;
 
   ndfTrans_local = 3 * n_atoms - n_constraints;
 
@@ -517,33 +515,52 @@ void SimInfo::setRcut( double theRcut ){
 
 void SimInfo::setRcut( double theRcut ){
 
-  if( !haveOrigRcut ){
-    haveOrigRcut = 1;
-    origRcut = theRcut;
-  }
-
   rCut = theRcut;
   checkCutOffs();
 }
 
-void SimInfo::setEcr( double theEcr ){
+void SimInfo::setDefaultRcut( double theRcut ){
 
-  if( !haveOrigEcr ){
-    haveOrigEcr = 1;
-    origEcr = theEcr;
-  }
+  haveOrigRcut = 1;
+  origRcut = theRcut;
+  rCut = theRcut;
 
+  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
+
+  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
+}
+
+void SimInfo::setEcr( double theEcr ){
+
   ecr = theEcr;
   checkCutOffs();
 }
 
+void SimInfo::setDefaultEcr( double theEcr ){
+
+  haveOrigEcr = 1;
+  origEcr = theEcr;
+  
+  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
+
+  ecr = theEcr;
+
+  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
+}
+
 void SimInfo::setEcr( double theEcr, double theEst ){
 
   est = theEst;
   setEcr( theEcr );
 }
 
+void SimInfo::setDefaultEcr( double theEcr, double theEst ){
 
+  est = theEst;
+  setDefaultEcr( theEcr );
+}
+
+
 void SimInfo::checkCutOffs( void ){
 
   int cutChanged = 0;
@@ -610,7 +627,6 @@ void SimInfo::checkCutOffs( void ){
     ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
     
     if( cutChanged ){
-      
       notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
     }