--- trunk/OOPSE/src/oopse.cpp	2003/06/30 22:04:01	568
+++ trunk/OOPSE/src/oopse.cpp	2004/07/16 16:29:44	1330
@@ -6,6 +6,10 @@
 #include <cstring>
 #include <mpi.h>
 
+#ifdef PROFILE
+#include "mdProfile.hpp"
+#endif // PROFILE
+
 #include "simError.h"
 #include "SimSetup.hpp"
 #include "SimInfo.hpp"
@@ -13,34 +17,52 @@
 #include "Integrator.hpp"
 #include "Thermo.hpp"
 #include "ReadWrite.hpp"
+#include "OOPSEMinimizer.hpp"
 
 char* program_name;
 using namespace std;
 
 int main(int argc,char* argv[]){
   
-  int i;
-  unsigned int n_atoms, eo, xo;
   char* in_name;
   SimSetup* startMe;
   SimInfo* entry_plug;
- 
-  
+   
   // first things first, all of the initializations
 
   MPI_Init( &argc, &argv ); // the MPI communicators
- 
-  cerr << "Hello from MPI!\n";	
-  
+   
   initSimError();           // the error handler
   srand48( 1337 );          // the random number generator.
 
+#ifdef PROFILE
+  initProfile();
+#endif //profile
   
   // check command line arguments, and set the input file
   
   program_name = argv[0]; // save the program name in case we need it
   
   if( worldRank == 0 ){
+    std::cerr << 
+      "  +----------------------------------------------------------------------+\n" <<
+      "  |    ____  ____  ____  _____ ______  The OpenSource, Object-oriented   |\n" <<
+      "  |   / __ \\/ __ \\/ __ \\/ ___// ____/  Parallel Simulation Engine.       |\n" <<
+      "  |  / / / / / / / /_/ /\\__ \\/ __/                                       |\n" <<
+      "  | / /_/ / /_/ / ____/___/ / /___     Copyright 2004 by the             |\n" <<
+      "  | \\____/\\____/_/    /____/_____/     University of Notre Dame.         |\n" <<
+      "  |                                    http://www.oopse.org              |\n" <<
+      "  |                                                                      |\n" <<
+      "  | OOPSE is an OpenScience project.  All source code is available for   |\n" <<
+      "  | any use subject to only one condition:                               |\n" <<
+      "  |                                                                      |\n" <<
+      "  | Any published work resulting from the use of this code must cite the |\n" <<
+      "  | following paper:       M. A. Meineke, C. F. Vardeman II, T. Lin,     |\n" <<
+      "  |                        C. J. Fennell, and J. D. Gezelter,            |\n" <<
+      "  |                        J. Comp. Chem. XX, XXXX (2004).               |\n" << 
+      "  +----------------------------------------------------------------------+\n" <<
+      "\n";
+    
     if( argc < 2 ){
       strcpy( painCave.errMsg, "Error, bass file is needed to run.\n" );
       painCave.isFatal = 1;
@@ -52,21 +74,31 @@ int main(int argc,char* argv[]){
 
   strcpy( checkPointMsg, "Successful number of arguments" );
   MPIcheckPoint();
-  
-  
+    
   // create the simulation objects, and get the show on the road
     
   entry_plug = new SimInfo;
   startMe = new SimSetup;
   
   startMe->setSimInfo( entry_plug );
+
+
   startMe->parseFile( in_name );
+
+
   startMe->createSim();
 
   delete startMe;
+
+  if (!entry_plug->has_minimizer)
+    entry_plug->the_integrator->integrate();
+  else
+    entry_plug->the_minimizer->minimize();
   
-  entry_plug->the_integrator->integrate();
-  
+#ifdef PROFILE
+  writeProfiles();
+#endif //profile
+
   strcpy( checkPointMsg, "Oh what a lovely Tea Party!" );
   MPIcheckPoint();