testQCGlobalSystem.cpp

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00001 //*****************************************************************************//
00002 //                                                                             //
00003 //   Copyright (c) 2001                                                        //
00004 //      INRIA                                                                  //
00005 //      54600 VILLERS LES NANCY                                                //
00006 //      France                                                                 //
00007 //                                                                             //
00008 //*****************************************************************************//
00009 //                                                                             //
00010 //               *** NOTICE OF PROPRIETARY INFORMATION ***                     //
00011 //                                                                             //
00012 // The information contained in this file is considered proprietary and the    //
00013 // exclusive property of  INRIA. This information may not be disclosed,        //
00014 // duplicated or used, in whole or in part, for  any purpose  whatsoever       //
00015 // without express written authorization from INRIA                            //
00016 //                                                                             //
00017 //*****************************************************************************//
00018 
00019 
00020 #include "QCCommon.hpp"
00021 #include "QCReader.hpp"
00022 #include "QCIntgWriter.hpp"
00023 #include "QCManager.hpp"
00024 #include "QCFiles.hpp"
00025 #include "QCTable.hpp"
00026 #include "QCPm3.hpp"
00027 #include "QCPm3Param.hpp"
00028 #include "QCGlobalSystem.hpp"
00029 #include "QCSCFAlgo.hpp"
00030 
00031 
00032 #if defined (QC_TRACE_IN_FILE)  
00033 #include "QCTrace.hpp"
00034 #endif
00035 
00036 int main (int argc, char **argv) 
00037 {
00038   
00039   const char *master  = (argc>1)? argv[1] : "Master_Global.qci";
00040   const char *prefix  = (argc>2)? argv[2] : QCCommon::datadir.c_str();
00041   //  const char *prefix  = (argc>2)? argv[2] : ".";
00042   //
00043   // if prefix is "." then we read and write files in the current durectory
00044   //
00045   QCCommon::datadir = prefix ;
00046   QCCommon::outdir  = prefix ;
00047   //
00048   QCManager<QCPm3T<QCPm3Param>, QCGlobalSystem<QCSCFAlgo> > manager;
00049   QCReader      reader;
00050   QCIntgWriter  intgWriter;
00051   QCFiles       files;
00052   QCGeneralData data;
00053 
00054   reader.readMasterFile(master, files, prefix);
00055   reader.readGeneralFile(files.getGeneralFile() + INPUT_SUFFIX, data, prefix);
00056   
00057   manager.init(files, data, prefix);
00058 
00059 
00060   cout <<   "\n>>> FILES <<<\n"        << manager.getFiles()       << endl
00061        <<   ">>> GENERAL DATA <<<\n"   << manager.getGeneralData() << endl;
00062   //
00063 //   cout << " Affichage des atomes " << endl <<manager.getSystem().getAtoms() <<endl;
00064 
00065   manager.runComputations();
00066 
00067 
00068 //   cout <<   "\n>>> FILES <<<\n"        << manager.getFiles()       << endl
00069 //        <<   ">>> GENERAL DATA <<<\n"   << manager.getGeneralData() << endl;
00070 
00071   manager.getSystem().writeDensityOnFileBinary(manager.getFiles() ,"." );
00072   manager.getSystem().writeDensityOnFileAscii(manager.getFiles() ,"." );
00073   //  manager.getSystem().writeSystemOnFile(manager.getFiles() ,"." );
00074 
00075   //
00076   return 0;
00077 }

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