--- trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/01 21:33:45	569
+++ trunk/OOPSE/libmdtools/SimInfo.cpp	2003/07/08 20:56:10	574
@@ -2,6 +2,8 @@
 #include <cstring>
 #include <cmath>
 
+#include <iostream>
+using namespace std;
 
 #include "SimInfo.hpp"
 #define __C
@@ -14,6 +16,11 @@
 #include "mpiSimulation.hpp"
 #endif
 
+inline double roundMe( double x ){
+  return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
+}
+	  
+
 SimInfo* currentInfo;
 
 SimInfo::SimInfo(){
@@ -158,13 +165,23 @@ void SimInfo::setBoxM( double theBox[9] ){
 }
  
 
-void SimInfo::getBox(double theBox[9]) {
+void SimInfo::getBoxM (double theBox[9]) {
 
   int i;
   for(i=0; i<9; i++) theBox[i] = Hmat[i];
 }
- 
 
+
+void SimInfo::scaleBox(double scale) {
+  double theBox[9];
+  int i;
+
+  for(i=0; i<9; i++) theBox[i] = Hmat[i]*scale;
+
+  setBoxM(theBox);
+
+}
+
 void SimInfo::calcHmatI( void ) {
 
   double C[3][3];
@@ -289,13 +306,13 @@ void SimInfo::wrapVector( double thePos[3] ){
     // wrap the scaled coordinates
     
     for(i=0; i<3; i++)
-      scaled[i] -= round(scaled[i]);
+      scaled[i] -= roundMe(scaled[i]);
     
     // calc the wrapped real coordinates from the wrapped scaled coordinates
     
     for(i=0; i<3; i++)
       thePos[i] = 
-	scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[3]*Hmat[i+6];
+	scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[2]*Hmat[i+6];
   }
   else{
     // calc the scaled coordinates.
@@ -306,7 +323,7 @@ void SimInfo::wrapVector( double thePos[3] ){
     // wrap the scaled coordinates
     
     for(i=0; i<3; i++)
-      scaled[i] -= round(scaled[i]);
+      scaled[i] -= roundMe(scaled[i]);
     
     // calc the wrapped real coordinates from the wrapped scaled coordinates
     
@@ -360,10 +377,6 @@ void SimInfo::refreshSim(){
   fInfo.rt = 0.0;
   fInfo.dielect = 0.0;
 
-  fInfo.box[0] = box_x;
-  fInfo.box[1] = box_y;
-  fInfo.box[2] = box_z;
-
   fInfo.rlist = rList;
   fInfo.rcut = rCut;