Changeset 47d041 for src/Analysis


Ignore:
Timestamp:
Nov 3, 2011, 7:44:01 PM (13 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.
Location:
src/Analysis
Files:
3 edited

Legend:

Unmodified
Added
Removed

  • src/Analysis/analysis_bonds.cpp

    r50e4e5 r47d041  
    5454  }
    5555  if (((int)Mean % 2) != 0)
    56     DoeLog(1) && (eLog()<< Verbose(1) << "Something is wrong with the bond structure, the number of bonds is not even!" << endl);
     56    ELOG(1, "Something is wrong with the bond structure, the number of bonds is not even!");
    5757  Mean /= (double)AtomCount;
    5858};
    … …  
    182182                Interface2Flag = Interface2Flag || (OtherAtom->getType() == Interface2Element);
    183183              }
    184               DoLog(1) && (Log() << Verbose(1) << "Otherangle is " << Otherangle << " for " << OtherHydrogens << " hydrogens." << endl);
     184              LOG(1, "Otherangle is " << Otherangle << " for " << OtherHydrogens << " hydrogens.");
    185185              switch (OtherHydrogens) {
    186186                case 0:
    … …  
    204204                    // check angle
    205205                    if (CheckHydrogenBridgeBondAngle(*Walker, OtherAtom, *Runner)) {
    206                       DoLog(1) && (Log() << Verbose(1) << (*Walker)->getName() << ", " << OtherAtom->getName() << " and " << (*Runner)->getName() << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(OtherAtom->getPosition(), (*Walker)->getPosition(), (*Runner)->getPosition())*(180./M_PI) << "." << endl);
     206                      LOG(1, (*Walker)->getName() << ", " << OtherAtom->getName() << " and " << (*Runner)->getName() << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(OtherAtom->getPosition(), (*Walker)->getPosition(), (*Runner)->getPosition())*(180./M_PI) << ".");
    207207                      count++;
    208208                      break;
    … …  
    242242          if (((OtherAtom->getType() == first) || (OtherAtom->getType() == second)) && (theAtom->getNr() < OtherAtom->getNr())) {
    243243            count++;
    244             DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << " bond found between " << *Walker << " and " << *OtherAtom << "." << endl);
     244            LOG(1, *first << "-" << *second << " bond found between " << *Walker << " and " << *OtherAtom << ".");
    245245          }
    246246        }
    … …  
    292292        if (result) { // check results
    293293          count++;
    294           DoLog(1) && (Log() << Verbose(1) << *first << "-" << *second << "-" << *third << " bond found at " << *Walker << "." << endl);
     294          LOG(1, *first << "-" << *second << "-" << *third << " bond found at " << *Walker << ".");
    295295        }
    296296      }

  • src/Analysis/analysis_correlation.cpp

    r50e4e5 r47d041  
    9393  if (SumOfVectors != 0)
    9494    DipoleVector *= 1./(double)SumOfVectors;
    95   DoLog(1) && (Log() << Verbose(1) << "Resulting dipole vector is " << DipoleVector << std::endl);
     95  LOG(1, "Resulting dipole vector is " << DipoleVector);
    9696
    9797  return DipoleVector;
    … …  
    248248//
    249249  if (molecules.empty()) {
    250     DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     250    ELOG(1, "No molecule given.");
    251251    return outmap;
    252252  }
    … …  
    254254  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin();
    255255      MolWalker != molecules.end(); ++MolWalker) {
    256     DoLog(2) && (Log()<< Verbose(2) << "Current molecule is "
    257         << (*MolWalker)->getId() << "." << endl);
     256    LOG(2, "INFO: Current molecule is " << (*MolWalker)->getId() << ".");
    258257    const Vector Dipole = getDipole((*MolWalker)->begin(), (*MolWalker)->end());
    259258    std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker;
    … …  
    261260        MolOtherWalker != molecules.end();
    262261        ++MolOtherWalker) {
    263       DoLog(2) && (Log() << Verbose(2) << "Current other molecule is "
    264           << (*MolOtherWalker)->getId() << "." << endl);
     262      LOG(2, "INFO: Current other molecule is " << (*MolOtherWalker)->getId() << ".");
    265263      const Vector OtherDipole = getDipole((*MolOtherWalker)->begin(), (*MolOtherWalker)->end());
    266264      const double angle = Dipole.Angle(OtherDipole) * (180./M_PI);
    267       DoLog(1) && (Log() << Verbose(1) << "Angle is " << angle << "." << endl);
     265      LOG(1, "Angle is " << angle << ".");
    268266      outmap->insert ( make_pair (angle, make_pair ((*MolWalker), (*MolOtherWalker)) ) );
    269267    }
    … …  
    287285
    288286  if (molecules.empty()) {
    289     DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     287    ELOG(1, "No molecule given.");
    290288    return outmap;
    291289  }
    … …  
    300298        if (type1 != type2) {
    301299          PairsOfElements.insert( make_pair(*type1,*type2) );
    302           DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
     300          LOG(1, "Creating element pair " << *(*type1) << " and " << *(*type2) << ".");
    303301        }
    304302  } else if (elements.size() == 1) { // one to all are valid
    … …  
    312310  outmap = new PairCorrelationMap;
    313311  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++){
    314     DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << (*MolWalker)->getName() << "." << endl);
     312    LOG(2, "Current molecule is " << (*MolWalker)->getName() << ".");
    315313    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    316       DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
     314      LOG(3, "Current atom is " << **iter << ".");
    317315      for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
    318         DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << (*MolOtherWalker)->getName() << "." << endl);
     316        LOG(2, "Current other molecule is " << (*MolOtherWalker)->getName() << ".");
    319317        for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
    320           DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
     318          LOG(3, "Current otheratom is " << **runner << ".");
    321319          if ((*iter)->getId() < (*runner)->getId()){
    322320            for (set <pair<const element *, const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
    323321              if ((PairRunner->first == (**iter).getType()) && (PairRunner->second == (**runner).getType())) {
    324322                distance = domain.periodicDistance((*iter)->getPosition(),(*runner)->getPosition());
    325                 //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
     323                //LOG(1, "Inserting " << *(*iter) << " and " << *(*runner));
    326324                outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
    327325              }
    … …  
    354352
    355353  if (molecules.empty()) {
    356     DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
     354    ELOG(1, "No molecule given.");
    357355    return outmap;
    358356  }
    … …  
    367365        if (type1 != type2) {
    368366          PairsOfElements.insert( make_pair(*type1,*type2) );
    369           DoLog(1) && (Log() << Verbose(1) << "Creating element pair " << *(*type1) << " and " << *(*type2) << "." << endl);
     367          LOG(1, "Creating element pair " << *(*type1) << " and " << *(*type2) << ".");
    370368        }
    371369  } else if (elements.size() == 1) { // one to all are valid
    … …  
    381379    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
    382380    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
    383     DoLog(2) && (Log()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
     381    LOG(2, "Current molecule is " << *MolWalker << ".");
    384382    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    385       DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
     383      LOG(3, "Current atom is " << **iter << ".");
    386384      periodicX = FullInverseMatrix * ((*iter)->getPosition()); // x now in [0,1)^3
    387385      // go through every range in xyz and get distance
    … …  
    391389            checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
    392390            for (std::vector<molecule *>::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules.end(); MolOtherWalker++){
    393                 DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
     391                LOG(2, "Current other molecule is " << *MolOtherWalker << ".");
    394392                for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
    395                   DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
     393                  LOG(3, "Current otheratom is " << **runner << ".");
    396394                  if ((*iter)->getId() < (*runner)->getId()){
    397395                    for (set <pair<const element *,const element *> >::iterator PairRunner = PairsOfElements.begin(); PairRunner != PairsOfElements.end(); ++PairRunner)
    … …  
    404402                              checkOtherX = FullMatrix * (Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX);
    405403                              distance = checkX.distance(checkOtherX);
    406                               //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
     404                              //LOG(1, "Inserting " << *(*iter) << " and " << *(*runner));
    407405                              outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
    408406                            }
    … …  
    432430
    433431  if (molecules.empty()) {
    434     DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
     432    LOG(1, "No molecule given.");
    435433    return outmap;
    436434  }
    … …  
    439437  outmap = new CorrelationToPointMap;
    440438  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
    441     DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
     439    LOG(2, "Current molecule is " << *MolWalker << ".");
    442440    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    443       DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
     441      LOG(3, "Current atom is " << **iter << ".");
    444442      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
    445443        if ((*type == NULL) || ((*iter)->getType() == *type)) {
    446444          distance = domain.periodicDistance((*iter)->getPosition(),*point);
    447           DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
     445          LOG(4, "Current distance is " << distance << ".");
    448446          outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> ((*iter), point) ) );
    449447        }
    … …  
    471469
    472470  if (molecules.empty()) {
    473     DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
     471    LOG(1, "No molecule given.");
    474472    return outmap;
    475473  }
    … …  
    480478    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
    481479    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
    482     DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
     480    LOG(2, "Current molecule is " << *MolWalker << ".");
    483481    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    484       DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
     482      LOG(3, "Current atom is " << **iter << ".");
    485483      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
    486484        if ((*type == NULL) || ((*iter)->getType() == *type)) {
    … …  
    492490                checkX = FullMatrix * (Vector(n[0], n[1], n[2]) + periodicX);
    493491                distance = checkX.distance(*point);
    494                 DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
     492                LOG(4, "Current distance is " << distance << ".");
    495493                outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (*iter, point) ) );
    496494              }
    … …  
    518516
    519517  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
    520     DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
     518    ELOG(1, "No Tesselation, no LinkedCell or no molecule given.");
    521519    return outmap;
    522520  }
    … …  
    525523  outmap = new CorrelationToSurfaceMap;
    526524  for (std::vector<molecule *>::const_iterator MolWalker = molecules.begin(); MolWalker != molecules.end(); MolWalker++) {
    527     DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << (*MolWalker)->name << "." << endl);
     525    LOG(2, "Current molecule is " << (*MolWalker)->name << ".");
    528526    if ((*MolWalker)->empty())
    529       DoLog(2) && (2) && (Log() << Verbose(2) << "\t is empty." << endl);
     527      LOG(2, "\t is empty.");
    530528    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    531       DoLog(3) && (Log() << Verbose(3) << "\tCurrent atom is " << *(*iter) << "." << endl);
     529      LOG(3, "\tCurrent atom is " << *(*iter) << ".");
    532530      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
    533531        if ((*type == NULL) || ((*iter)->getType() == *type)) {
    … …  
    567565
    568566  if ((Surface == NULL) || (LC == NULL) || (molecules.empty())) {
    569     DoLog(1) && (Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
     567    LOG(1, "No Tesselation, no LinkedCell or no molecule given.");
    570568    return outmap;
    571569  }
    … …  
    578576    RealSpaceMatrix FullMatrix = World::getInstance().getDomain().getM();
    579577    RealSpaceMatrix FullInverseMatrix = World::getInstance().getDomain().getMinv();
    580     DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
     578    LOG(2, "Current molecule is " << *MolWalker << ".");
    581579    for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
    582       DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
     580      LOG(3, "Current atom is " << **iter << ".");
    583581      for (vector<const element *>::const_iterator type = elements.begin(); type != elements.end(); ++type)
    584582        if ((*type == NULL) || ((*iter)->getType() == *type)) {
    … …  
    600598          // insert
    601599          outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (*iter, ShortestTriangle) ) );
    602           //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
     600          //LOG(1, "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << ".");
    603601        }
    604602    }

  • src/Analysis/analysis_correlation.hpp

    r50e4e5 r47d041  
    9898
    9999  if (map == NULL) {
    100     DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to min/max, map is NULL!" << endl);
     100    ELOG(0, "Nothing to min/max, map is NULL!");
    101101    performCriticalExit();
    102102    return;
    … …  
    136136
    137137  if (map == NULL) {
    138     DoeLog(0) && (eLog()<< Verbose(0) << "Nothing to bin, is NULL!" << endl);
     138    ELOG(0, "Nothing to bin, is NULL!");
    139139    performCriticalExit();
    140140    return outmap;
Note: See TracChangeset for help on using the changeset viewer.