--- trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp	2003/02/27 18:47:45	289
+++ trunk/OOPSE_old/src/mdtools/libmdCode/SimInfo.cpp	2003/02/27 21:25:47	290
@@ -1,14 +1,17 @@
 #include <cstdlib>
+#include <cstring>
 
+
 #include "SimInfo.hpp"
 #define __C
 #include "fSimulation.h"
+#include "simError.h"
+
 extern "C"{
-  void wrapsimmod_( void (*wrapFunction)(void (*fSub)( int*, double*, 
-						       double*, double*)));
+  void wrapsimmod_( void (*wrapFunction)(void (*fSub)( simtype*, int* )));
 }
 
-void wrapSimInfo(void (*fSub)( int*, double*, double*, double*));
+void wrapSimInfo(void (*fSub)( simtype*, int* ));
 
 SimInfo* currentInfo;
 
@@ -33,21 +36,43 @@ void SimInfo::refreshSim(){
 
 
 void SimInfo::refreshSim(){
-  
-  double box[3];
-  
-  box[0] = box_x;
-  box[1] = box_y;
-  box[2] = box_z;
 
-  
+  simtype fInfo;
+  int isError;
 
-  setFsimulation( &n_atoms, box, &rList, &rCut,&ensemble,
-		 &mixingRule,&usePBC);
-}
+  fInfo.box[0] = box_x;
+  fInfo.box[1] = box_y;
+  fInfo.box[2] = box_z;
 
+  fInfo.rlist = rList;
+  fInfo.rcut = rCut;
+  fInfo.rlistsq = rlist * rlist;
+  fInfo.rcutsq = rCut * rCut;
+  fInfo.rcut6 = fInfo.rcutsq * fInfo.rcutsq * fInfo.rcutsq;
+  fInfo.natoms = n_atoms;
+  fInfo.usePBC = usePBC;
+  strcpy( fInfo.ensemble, ensemble );
+  strcpy( fInfo.mixingRule, mixingRule );
 
-void wrapSimInfo(void (*fSub)( int*, double*, double*, double*)){
+  isError = 0;
+  setFsimulation( &fInfo, &isError );
+
+  if( isError ){
+
+    sprintf( painCave.errMsg,
+	     "There was an error setting the simulation information in fortran.\n" );
+    painCave.isFatal = 1;
+    simError();
+  }
+
+#ifdef IS_MPI
+  sprintf( checkPointMsg,
+	   "succesfully sent the simulation information to fortran.\n");
+  MPIcheckPoint();
+#endif // is_mpi
+}
+
+void wrapSimInfo(void (*fSub)( simtype*, int* )){
   
   currentInfo->setInternal(fSub);
 }