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  • src/analyzer.cpp

    r717e0c ra67d19  
    77
    88//============================ INCLUDES ===========================
     9
     10#include <cstring>
    911
    1012#include "datacreator.hpp"
     
    6163  int counter = 0;
    6264
    63   Log() << Verbose(0) << "ANOVA Analyzer" << endl;
    64   Log() << Verbose(0) << "==============" << endl;
     65  DoLog(0) && (Log() << Verbose(0) << "ANOVA Analyzer" << endl);
     66  DoLog(0) && (Log() << Verbose(0) << "==============" << endl);
    6567
    6668  // Get the command line options
    6769  if (argc < 4) {
    68     Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl;
    69     Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl;
    70     Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl;
    71     Log() << Verbose(0) << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl;
    72     Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl;
     70    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> <outputdir> [elementsdb]" << endl);
     71    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
     72    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
     73    DoLog(0) && (Log() << Verbose(0) << "<outputdir>\tcreated plotfiles and datafiles are placed into this directory " << endl);
     74    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
    7375    return 1;
    7476  } else {
     
    7981
    8082  if (argc > 4) {
    81     Log() << Verbose(0) << "Loading periodentafel." << endl;
     83    DoLog(0) && (Log() << Verbose(0) << "Loading periodentafel." << endl);
    8284    periode = Malloc<periodentafel>(1, "main - periode");
    8385    periode->LoadPeriodentafel(argv[4]);
     
    9496  if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX,0,0)) {
    9597    NoHCorrection = true;
    96     eLog() << Verbose(2) << "No HCorrection file found, skipping these." << endl;
     98    DoeLog(2) && (eLog()<< Verbose(2) << "No HCorrection file found, skipping these." << endl);
    9799  }
    98100 
     
    100102  if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix,0,0)) {
    101103    NoHessian = true;
    102     eLog() << Verbose(2) << "No Hessian file found, skipping these." << endl;
     104    DoeLog(2) && (eLog()<< Verbose(2) << "No Hessian file found, skipping these." << endl);
    103105  }
    104106  if (!Time.ParseFragmentMatrix(argv[1], dir, TimeSuffix, 10,1)) {
    105107    NoTime = true;
    106     eLog() << Verbose(2) << "No speed file found, skipping these." << endl;
     108    DoeLog(2) && (eLog()<< Verbose(2) << "No speed file found, skipping these." << endl);
    107109  }
    108110  if (periode != NULL) { // also look for PAS values
     
    246248  // +++++++++++++++ ANALYZING ++++++++++++++++++++++++++++++
    247249
    248   Log() << Verbose(0) << "Analyzing ..." << endl;
     250  DoLog(0) && (Log() << Verbose(0) << "Analyzing ..." << endl);
    249251
    250252  // ======================================= Creating the data files ==============================================================
     
    557559  delete(periode);
    558560  Free(&dir);
    559   Log() << Verbose(0) << "done." << endl;
     561  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
    560562  return 0;
    561563};
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