Ignore:
Timestamp:
Nov 3, 2011, 7:44:01 PM (14 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable
Children:
41a467
Parents:
50e4e5
git-author:
Frederik Heber <heber@…> (10/27/11 11:53:58)
git-committer:
Frederik Heber <heber@…> (11/03/11 19:44:01)
Message:

HUGE: Removed all calls to Log(), eLog(), replaced by LOG() and ELOG().

  • Replaced DoLog(.) && (Log() << Verbose(.) << ... << std::endl) by Log(., ...).
  • Replaced Log() << Verbose(.) << .. << by Log(., ...)
  • on multiline used stringstream to generate and message which was finally used in LOG(., output.str())
  • there should be no more occurence of Log(). LOG() and ELOG() must be used instead.
  • Eventually, this will allow for storing all errors and re-printing them on program exit which would be very helpful to ascertain error-free runs for the user.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/HessianMatrix.cpp

    r50e4e5 r47d041  
    4343  stringstream line;
    4444
    45   DoLog(0) && (Log() << Verbose(0) << "Parsing hessian indices for " << MatrixCounter << " matrices." << endl);
     45  LOG(0, "Parsing hessian indices for " << MatrixCounter << " matrices.");
    4646  Indices.resize(MatrixCounter + 1);
    4747  line << name << FRAGMENTPREFIX << FORCESFILE;
    4848  input.open(line.str().c_str(), ios::in);
    49   //Log() << Verbose(0) << "Opening " << line.str() << " ... "  << input << endl;
     49  //LOG(0, "Opening " << line.str() << " ... "  << input);
    5050  if (input.fail()) {
    51     DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?" << endl);
     51    LOG(0, endl << "HessianMatrix::ParseIndices: Unable to open " << line.str() << ", is the directory correct?");
    5252    return false;
    5353  }
    … …  
    5959    Indices[i].resize(RowCounter[i]);
    6060    FragmentNumber = FixedDigitNumber(MatrixCounter, i);
    61     //Log() << Verbose(0) << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
     61    //std::stringstream output;
     62    //output << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
    6263    delete[](FragmentNumber);
    6364    for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
    6465      line >> Indices[i][j];
    65       //Log() << Verbose(0) << " " << Indices[i][j];
    66     }
    67     //Log() << Verbose(0) << endl;
     66      //output << " " << Indices[i][j];
     67    }
     68    //LOG(0, output.str());
    6869  }
    6970  Indices[MatrixCounter].resize(RowCounter[MatrixCounter]);
    … …  
    9293      int j = Indices[ FragmentNr ][l];
    9394      if (j > RowCounter[MatrixCounter]) {
    94         DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << j << " is greater than " << RowCounter[MatrixCounter] << ", where i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
     95        ELOG(0, "Current hessian index " << j << " is greater than " << RowCounter[MatrixCounter] << ", where i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!");
    9596        performCriticalExit();
    9697        return false;
    … …  
    100101          int k = Indices[ FragmentNr ][m];
    101102          if (k > ColumnCounter[MatrixCounter]) {
    102             DoeLog(0) && (eLog()<< Verbose(0) << "Current hessian index " << k << " is greater than " << ColumnCounter[MatrixCounter] << ", where m=" << m << ", j=" << j << ", i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!" << endl);
     103            ELOG(0, "Current hessian index " << k << " is greater than " << ColumnCounter[MatrixCounter] << ", where m=" << m << ", j=" << j << ", i=" << i << ", Order=" << Order << ", l=" << l << " and FragmentNr=" << FragmentNr << "!");
    103104            performCriticalExit();
    104105            return false;
    105106          }
    106107          if (k != -1) {
    107             //Log() << Verbose(0) << "Adding " << sign*Fragments.Matrix[ FragmentNr ][l][m] << " from [" << l << "][" << m << "] onto [" << j << "][" << k << "]." << endl;
     108            //LOG(0, "Adding " << sign*Fragments.Matrix[ FragmentNr ][l][m] << " from [" << l << "][" << m << "] onto [" << j << "][" << k << "].");
    108109            Matrix[MatrixCounter][j][k] += sign*Fragments.Matrix[ FragmentNr ][l][m];
    109110          }
    … …  
    133134  // go through each order
    134135  for (int CurrentFragment=0;CurrentFragment<KeySets.FragmentsPerOrder[Order];CurrentFragment++) {
    135     //Log() << Verbose(0) << "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
     136    //LOG(0, "Current Fragment is " << CurrentFragment << "/" << KeySets.OrderSet[Order][CurrentFragment] << ".");
    136137    // then go per order through each suborder and pick together all the terms that contain this fragment
    137138    for(int SubOrder=0;SubOrder<=Order;SubOrder++) { // go through all suborders up to the desired order
    138139      for (int j=0;j<KeySets.FragmentsPerOrder[SubOrder];j++) { // go through all possible fragments of size suborder
    139140        if (KeySets.Contains(KeySets.OrderSet[Order][CurrentFragment], KeySets.OrderSet[SubOrder][j])) {
    140           //Log() << Verbose(0) << "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << "." << endl;
     141          //LOG(0, "Current other fragment is " << j << "/" << KeySets.OrderSet[SubOrder][j] << ".");
    141142          // if the fragment's indices are all in the current fragment
    142143          for(int k=0;k<RowCounter[ KeySets.OrderSet[SubOrder][j] ];k++) { // go through all atoms in this fragment
    143144            int m = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][k];
    144             //Log() << Verbose(0) << "Current row index is " << k << "/" << m << "." << endl;
     145            //LOG(0, "Current row index is " << k << "/" << m << ".");
    145146            if (m != -1) { // if it's not an added hydrogen
    146147              for (int l=0;l<RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ];l++) { // look for the corresponding index in the current fragment
    147                 //Log() << Verbose(0) << "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << "." << endl;
     148                //LOG(0, "Comparing " << m << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l] << ".");
    148149                if (m == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][l]) {
    149150                  m = l;
    … …  
    151152                }
    152153              }
    153               //Log() << Verbose(0) << "Corresponding row index for " << k << " in CurrentFragment is " << m << "." << endl;
     154              //LOG(0, "Corresponding row index for " << k << " in CurrentFragment is " << m << ".");
    154155              if (m > RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
    155                 DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current row index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
     156                ELOG(0, "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current row index " << m << " is greater than " << RowCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!");
    156157                performCriticalExit();
    157158                return false;
    … …  
    160161              for(int l=0;l<ColumnCounter[ KeySets.OrderSet[SubOrder][j] ];l++) {
    161162                int n = MatrixValues.Indices[ KeySets.OrderSet[SubOrder][j] ][l];
    162                 //Log() << Verbose(0) << "Current column index is " << l << "/" << n << "." << endl;
     163                //LOG(0, "Current column index is " << l << "/" << n << ".");
    163164                if (n != -1) { // if it's not an added hydrogen
    164165                  for (int p=0;p<ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ];p++) { // look for the corresponding index in the current fragment
    165                     //Log() << Verbose(0) << "Comparing " << n << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p] << "." << endl;
     166                    //LOG(0, "Comparing " << n << " with " << MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p] << ".");
    166167                    if (n == MatrixValues.Indices[ KeySets.OrderSet[Order][CurrentFragment] ][p]) {
    167168                      n = p;
    … …  
    169170                    }
    170171                  }
    171                   //Log() << Verbose(0) << "Corresponding column index for " << l << " in CurrentFragment is " << n << "." << endl;
     172                  //LOG(0, "Corresponding column index for " << l << " in CurrentFragment is " << n << ".");
    172173                  if (n > ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ]) {
    173                     DoeLog(0) && (eLog()<< Verbose(0) << "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current column index " << n << " is greater than " << ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!" << endl);
     174                    ELOG(0, "In fragment No. " << KeySets.OrderSet[Order][CurrentFragment]   << " current column index " << n << " is greater than " << ColumnCounter[ KeySets.OrderSet[Order][CurrentFragment] ] << "!");
    174175                    performCriticalExit();
    175176                    return false;
    176177                  }
    177178                  if (Order == SubOrder) { // equal order is always copy from Energies
    178                     //Log() << Verbose(0) << "Adding " << MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
     179                    //LOG(0, "Adding " << MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "].");
    179180                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] += MatrixValues.Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
    180181                  } else {
    181                     //Log() << Verbose(0) << "Subtracting " << Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "]." << endl;
     182                    //LOG(0, "Subtracting " << Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l] << " from [" << k << "][" << l << "] onto [" << m << "][" << n << "].");
    182183                    Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][m][n] -= Matrix[ KeySets.OrderSet[SubOrder][j] ][k][l];
    183184                  }
    … …  
    186187            }
    187188            //if ((ColumnCounter[ KeySets.OrderSet[SubOrder][j] ]>1) && (RowCounter[0]-1 >= 1))
    188              //Log() << Verbose(0) << "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1] << endl;
     189             //LOG(0, "Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << RowCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][RowCounter[0]-1][1]);
    189190          }
    190191        } else {
    191           //Log() << Verbose(0) << "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << "." << endl;
     192          //LOG(0, "Fragment " << KeySets.OrderSet[SubOrder][j] << " is not contained in fragment " << KeySets.OrderSet[Order][CurrentFragment] << ".");
    192193        }
    193194      }
    194195    }
    195    //Log() << Verbose(0) << "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1] << endl;
     196   //LOG(0, "Final Fragments[ KeySets.OrderSet[" << Order << "][" << CurrentFragment << "]=" << KeySets.OrderSet[Order][CurrentFragment] << " ][" << KeySets.AtomCounter[0]-1 << "][" << 1 << "] = " <<  Matrix[ KeySets.OrderSet[Order][CurrentFragment] ][KeySets.AtomCounter[0]-1][1]);
    196197  }
    197198
    … …  
    220221    input.open(file.str().c_str(), ios::in);
    221222    if (input.fail()) {
    222       DoLog(0) && (Log() << Verbose(0) << endl << "HessianMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?" << endl);
     223      LOG(0, endl << "HessianMatrix::ParseFragmentMatrix: Unable to open " << file.str() << ", is the directory correct?");
    223224      return false;
    224225    }
    … …  
    230231      while (!zeile.eof()) {
    231232        zeile >> nr;
    232         //Log() << Verbose(0) << "Current index: " << getNr() << "." << endl;
     233        //LOG(0, "Current index: " << getNr() << ".");
    233234        if (nr > RowCounter[MatrixCounter]) {
    234235          RowCounter[MatrixCounter] = nr;
    … …  
    242243
    243244    // allocate last plus one matrix
    244     DoLog(0) && (Log() << Verbose(0) << "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns." << endl);
     245    LOG(0, "Allocating last plus one matrix with " << (RowCounter[MatrixCounter]+1) << " rows and " << ColumnCounter[MatrixCounter] << " columns.");
    245246    if (Matrix[MatrixCounter].size() <= RowCounter[MatrixCounter] + 2)
    246247      Matrix[MatrixCounter].resize(RowCounter[MatrixCounter] + 1);
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