--- trunk/mdtools/interface_implementation/SimSetup.cpp	2002/11/21 20:33:02	183
+++ trunk/mdtools/interface_implementation/SimSetup.cpp	2002/11/21 20:33:06	184
@@ -179,8 +179,8 @@ void SimSetup::createSim( void ){
 
   // create the atom and short range interaction arrays
 
-  the_atoms = new Atom*[tot_atoms];
   Atom::createArrays(tot_atoms);
+  the_atoms = new Atom*[tot_atoms];
   the_molecules = new Molecule[tot_nmol];
 
 
@@ -280,85 +280,98 @@ void SimSetup::createSim( void ){
 //   else{
 
     initFromBass();
-
-
-//   }
 
-//   if( the_globals->haveFinalConfig() ){
-//     strcpy( simnfo->finalName, the_globals->getFinalConfig() );
-//   }
-//   else{
-//     strcpy( simnfo->finalName, inFileName );
-//     char* endTest;
-//     int nameLength = strlen( simnfo->finalName );
-//     endTest = &(simnfo->finalName[nameLength - 5]);
-//     if( !strcmp( endTest, ".bass" ) ){
-//       strcpy( endTest, ".eor" );
-//     }
-//     else if( !strcmp( endTest, ".BASS" ) ){
-//       strcpy( endTest, ".eor" );
-//     }
-//     else{
-//       endTest = &(simnfo->finalName[nameLength - 4]);
-//       if( !strcmp( endTest, ".bss" ) ){
-// 	strcpy( endTest, ".eor" );
-//       }
-//       else if( !strcmp( endTest, ".mdl" ) ){
-// 	strcpy( endTest, ".eor" );
-//       }
-//       else{
-// 	strcat( simnfo->finalName, ".eor" );
-//       }
-//     }
-//   }
-
-//   // make the sample and status out names
-
-//   strcpy( simnfo->sampleName, inFileName );
-//   char* endTest;
-//   int nameLength = strlen( simnfo->sampleName );
-//   endTest = &(simnfo->sampleName[nameLength - 5]);
-//   if( !strcmp( endTest, ".bass" ) ){
-//     strcpy( endTest, ".dump" );
-//   }
-//   else if( !strcmp( endTest, ".BASS" ) ){
-//     strcpy( endTest, ".dump" );
-//   }
-//   else{
-//     endTest = &(simnfo->sampleName[nameLength - 4]);
-//     if( !strcmp( endTest, ".bss" ) ){
-//       strcpy( endTest, ".dump" );
-//     }
-//     else if( !strcmp( endTest, ".mdl" ) ){
-//       strcpy( endTest, ".dump" );
-//     }
-//     else{
-//       strcat( simnfo->sampleName, ".dump" );
-//     }
-//   }
 
-//   strcpy( simnfo->statusName, inFileName );
-//   nameLength = strlen( simnfo->statusName );
-//   endTest = &(simnfo->statusName[nameLength - 5]);
-//   if( !strcmp( endTest, ".bass" ) ){
-//     strcpy( endTest, ".stat" );
 //   }
-//   else if( !strcmp( endTest, ".BASS" ) ){
-//     strcpy( endTest, ".stat" );
-//   }
-//   else{
-//     endTest = &(simnfo->statusName[nameLength - 4]);
-//     if( !strcmp( endTest, ".bss" ) ){
-//       strcpy( endTest, ".stat" );
-//     }
-//     else if( !strcmp( endTest, ".mdl" ) ){
-//       strcpy( endTest, ".stat" );
-//     }
-//     else{
-//       strcat( simnfo->statusName, ".stat" );
-//     }
-//   }
 
+#ifdef IS_MPI
+    if( worldRank == TESTWRITE ){
+#endif // is_mpi
+      
+      fprintf( stderr, 
+	       "infile name is \"%s\"\n",
+	       inFileName );
+      
+      inFileName = "./butane.bass";
+	
+      if( the_globals->haveFinalConfig() ){
+	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
+      }
+      else{
+	strcpy( simnfo->finalName, inFileName );
+	char* endTest;
+	int nameLength = strlen( simnfo->finalName );
+	endTest = &(simnfo->finalName[nameLength - 5]);
+	if( !strcmp( endTest, ".bass" ) ){
+	  strcpy( endTest, ".eor" );
+	}
+	else if( !strcmp( endTest, ".BASS" ) ){
+	  strcpy( endTest, ".eor" );
+	}
+	else{
+	  endTest = &(simnfo->finalName[nameLength - 4]);
+	  if( !strcmp( endTest, ".bss" ) ){
+	    strcpy( endTest, ".eor" );
+	  }
+	  else if( !strcmp( endTest, ".mdl" ) ){
+	    strcpy( endTest, ".eor" );
+	  }
+	  else{
+	    strcat( simnfo->finalName, ".eor" );
+	  }
+	}
+      }
+      
+      // make the sample and status out names
+      
+      strcpy( simnfo->sampleName, inFileName );
+      char* endTest;
+      int nameLength = strlen( simnfo->sampleName );
+      endTest = &(simnfo->sampleName[nameLength - 5]);
+      if( !strcmp( endTest, ".bass" ) ){
+	strcpy( endTest, ".dump" );
+      }
+      else if( !strcmp( endTest, ".BASS" ) ){
+	strcpy( endTest, ".dump" );
+      }
+      else{
+	endTest = &(simnfo->sampleName[nameLength - 4]);
+	if( !strcmp( endTest, ".bss" ) ){
+	  strcpy( endTest, ".dump" );
+	}
+	else if( !strcmp( endTest, ".mdl" ) ){
+	  strcpy( endTest, ".dump" );
+	}
+	else{
+	  strcat( simnfo->sampleName, ".dump" );
+	}
+      }
+      
+      strcpy( simnfo->statusName, inFileName );
+      nameLength = strlen( simnfo->statusName );
+      endTest = &(simnfo->statusName[nameLength - 5]);
+      if( !strcmp( endTest, ".bass" ) ){
+	strcpy( endTest, ".stat" );
+      }
+      else if( !strcmp( endTest, ".BASS" ) ){
+	strcpy( endTest, ".stat" );
+      }
+      else{
+	endTest = &(simnfo->statusName[nameLength - 4]);
+	if( !strcmp( endTest, ".bss" ) ){
+	  strcpy( endTest, ".stat" );
+	}
+	else if( !strcmp( endTest, ".mdl" ) ){
+	  strcpy( endTest, ".stat" );
+	}
+	else{
+	  strcat( simnfo->statusName, ".stat" );
+	}
+      }
+      
+#ifdef IS_MPI
+    }
+#endif // is_mpi
 
   // set the status, sample, and themal kick times