00001 #include <stdlib.h>
00002 #include <vector>
00003 #include <sstream>
00004 #include <fstream>
00005 #include <iostream>
00006
00007 #include "Atoms.h"
00008 #include "tools.h"
00009
00010 void usage()
00011 {
00012 std::cout << "Wrong number of arguments " << std::endl
00013 << "renumLinearPartition qciFileName qciOutFile "<< std::endl
00014 <<std::endl;
00015 exit(1) ;
00016 }
00017
00018
00019
00020 int main(int argc, char* argv[] ){
00021
00022 if(argc != 3 )
00023 { usage() ; }
00024 std::ifstream qciFile ;
00025 std::ofstream outFile,infoFile;
00026 std::string qciFileName(argv[1]), outName(argv[2]);
00027
00028 setOfAtoms atoms ;
00029
00030
00031
00032 qciFile.open(qciFileName.c_str()) ;
00033 if( ! qciFile ) {
00034 std::cerr <<" Le fichier "<<qciFileName << " n'existe pas. " <<std::endl;
00035 exit(1) ;}
00036
00037 std::cout <<" Debut de la lecture de "<<qciFileName <<std::endl;
00038 atoms.readQCIFile(qciFile) ;
00039 qciFile.close();
00040 std::cout <<" Fin de la lecture de "<<qciFileName <<std::endl;
00041
00042
00043
00044 std::vector<int> newNumerotation(atoms.getNumberOfAtoms());
00045
00046 renumLinear(atoms, newNumerotation ) ;
00047
00048 std::string FF(outName);
00049 outFile.open(FF.c_str()) ;
00050 std::cout <<" Ecriture dans " << outName <<std::endl;
00051
00052 atoms.writeQCIFile(outFile);
00053
00054 outFile.close() ;
00055
00056 std::cout << "end of program RenumLinearMolecule"<<std::endl ;
00057
00058 return true ;
00059 }