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00016 #include <string>
00017 #include <iostream>
00018
00019 #include "QCCommon.hpp"
00020 #include "QCReader.hpp"
00021 #include "QCManager.hpp"
00022 #include "QCFiles.hpp"
00023
00024 #include "QCPm3.hpp"
00025 #include "QCPm3Param.hpp"
00026 #include "QCMDSystem.hpp"
00027 #include "QCDCAlgo.hpp"
00028
00029 #if defined (QC_TRACE_IN_FILE)
00030 #include "QCTrace.hpp"
00031 #include "QCTools.hpp"
00032 #endif
00033
00034
00035
00036 int main (int argc, char **argv)
00037 {
00038
00039 const char *master = (argc>1)? argv[1] : "Master_DC.qci";
00040 const char *prefix = (argc>2)? argv[2] : QCCommon::datadir.c_str();
00041
00042
00043
00044 QCCommon::datadir = prefix ;
00045 QCCommon::outdir = prefix ;
00046
00047 const std::string path(".") ;
00048
00049 QCManager<QCPm3T<QCPm3Param>, QCMDSystem<QCDCAlgo> > manager;
00050
00051 QCReader reader;
00052 QCFiles files;
00053 QCGeneralData data;
00054
00055 reader.readMasterFile(master, files, prefix);
00056 reader.readGeneralFile(files.getGeneralFile() + INPUT_SUFFIX, data, prefix);
00057
00058 QC_TRACE("MAIN manager.init ");
00059 manager.init(files, data, prefix);
00060
00061
00062 #if defined (QC_TRACE_IN_FILE)
00063 std::cout << "Number of subdomains"<< manager.getSystem().getNbDomains()<<std::endl ;
00064 int nbSD = manager.getSystem().getNbDomains();
00065 qctrace = new QCTrace[nbSD] ;
00066 std::string traceName("qctrace_seq"), c;
00067 for( int i = 0 ; i <nbSD; ++i){
00068 c = traceName + "-" +intToString(i) +".trace" ;
00069 qctrace[i].init(c,i,0) ;
00070 qctrace[i].traceOff() ;
00071 qctrace[i].initModel(manager.getSystem().getSubDomain(i).getMatrices());
00072 }
00073
00074 #endif
00075 if(master)
00076 {
00077 cout << "################################################################"<<std::endl
00078 << "### ###"<<std::endl
00079 << "### Divide & Conquer method ###"<<std::endl
00080 << "### ###"<<std::endl
00081 << "################################################################"<<std::endl ;
00082 }
00083
00084 QC_TRACE("MAIN manager.runComputations() ");
00085 manager.runComputations();
00086
00087
00088 cout << ">>> FILES <<<\n" << manager.getFiles() << endl
00089 << ">>> GENERAL DATA <<<\n" << manager.getGeneralData() << endl;
00090
00091 QC_TRACE("MAIN save partitions of the molecule ");
00092
00093 manager.getPartitioner()->writeInFile(manager.getSystem(),manager.getFiles(),QCCommon::outdir);
00094
00095 manager.getSystem().writeDensityOnFileAscii(manager ,QCCommon::outdir );
00096
00097
00098
00099
00100
00101 return QCPP_SUCCES;
00102 }