Changeset e138de for src/datacreator.cpp


Ignore:
Timestamp:
Nov 4, 2009, 7:56:04 PM (16 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:
1614174, e5ad5c
Parents:
7326b2
Message:

Huge change from ofstream * (const) out --> Log().

  • first shift was done via regular expressions
  • then via error messages from the code
  • note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
  • make check runs fine
  • MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

Signed-off-by: Frederik Heber <heber@…>

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/datacreator.cpp

    r7326b2 re138de  
    2525  output.open(name.str().c_str(), ios::out);
    2626  if (output == NULL) {
    27     cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
     27    Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
    2828    return false;
    2929  }
    … …  
    4343  output.open(name.str().c_str(), ios::app);
    4444  if (output == NULL) {
    45     cout << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
     45    Log() << Verbose(0) << "Unable to open " << name.str() << " for writing, is directory correct?" << endl;
    4646    return false;
    4747  }
    … …  
    6363  filename << prefix << ".dat";
    6464  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    65   cout << msg << endl;
     65  Log() << Verbose(0) << msg << endl;
    6666  output << "# " << msg << ", created on " << datum;
    6767  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    … …  
    9696  filename << prefix << ".dat";
    9797  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    98   cout << msg << endl;
     98  Log() << Verbose(0) << msg << endl;
    9999  output << "# " << msg << ", created on " << datum;
    100100  output << "#Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    … …  
    133133  filename << prefix << ".dat";
    134134  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    135   cout << msg << endl;
     135  Log() << Verbose(0) << msg << endl;
    136136  output << "# " << msg << ", created on " << datum;
    137137  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    … …  
    165165  filename << prefix << ".dat";
    166166  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    167   cout << msg << endl;
     167  Log() << Verbose(0) << msg << endl;
    168168  output << "# " << msg << ", created on " << datum;
    169169  output << "# Order\tFrag.No.\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    … …  
    198198  filename << prefix << ".dat";
    199199  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    200   cout << msg << endl;
     200  Log() << Verbose(0) << msg << endl;
    201201  output << "# " << msg << ", created on " << datum;
    202202  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    203203  Fragments.SetLastMatrix(Force.Matrix[Force.MatrixCounter], 0);
    204204  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
    205     //cout << "Current order is " << BondOrder << "." << endl;
     205    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
    206206    Fragments.SumSubForces(Fragments, KeySets, BondOrder, -1.);
    207207    // errors per atom
    … …  
    244244  filename << prefix << ".dat";
    245245  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    246   cout << msg << endl;
     246  Log() << Verbose(0) << msg << endl;
    247247  output << "# " << msg << ", created on " << datum;
    248248  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    249249  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
    250     //cout << "Current order is " << BondOrder << "." << endl;
     250    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
    251251    Fragments.SumSubForces(Fragments, KeySets, BondOrder, 1.);
    252252    // errors per atom
    … …  
    281281  filename << prefix << ".dat";
    282282  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    283   cout << msg << endl;
     283  Log() << Verbose(0) << msg << endl;
    284284  output << "# " << msg << ", created on " << datum;
    285285  output << "# AtomNo\t" << Fragments.Header[Fragments.MatrixCounter] << endl;
    286286  Fragments.SetLastMatrix(Hessian.Matrix[Hessian.MatrixCounter], 0);
    287287  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
    288     //cout << "Current order is " << BondOrder << "." << endl;
     288    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
    289289    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
    290290    // errors per atom
    … …  
    321321  filename << prefix << ".dat";
    322322  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    323   cout << msg << endl;
     323  Log() << Verbose(0) << msg << endl;
    324324  output << "# " << msg << ", created on " << datum;
    325325  output << "# AtomNo\t";
    … …  
    331331  output << Fragments.RowCounter[ Fragments.MatrixCounter ] << "\t";
    332332  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
    333     //cout << "Current order is " << BondOrder << "." << endl;
     333    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
    334334    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, -1.);
    335335    // frobenius norm of errors per atom
    … …  
    363363  filename << prefix << ".dat";
    364364  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    365   cout << msg << endl;
     365  Log() << Verbose(0) << msg << endl;
    366366  output << "# " << msg << ", created on " << datum;
    367367  output << "# AtomNo\t" << Fragments.Header[ Fragments.MatrixCounter ] << endl;
    368368  Fragments.SetLastMatrix(0., 0);
    369369  for (int BondOrder=0;BondOrder<KeySets.Order;BondOrder++) {
    370     //cout << "Current order is " << BondOrder << "." << endl;
     370    //Log() << Verbose(0) << "Current order is " << BondOrder << "." << endl;
    371371    Fragments.SumSubHessians(Fragments, KeySets, BondOrder, 1.);
    372372    // errors per atom
    … …  
    393393  filename << prefix << ".dat";
    394394  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    395   cout << msg << endl;
     395  Log() << Verbose(0) << msg << endl;
    396396  output << "# " << msg << ", created on " << datum << endl;
    397397  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
    … …  
    458458  filename << prefix << ".dat";
    459459  if (!OpenOutputFile(output, dir, filename.str().c_str())) return false;
    460   cout << msg << endl;
     460  Log() << Verbose(0) << msg << endl;
    461461  output << "# " << msg << ", created on " << datum;
    462462  output << "#Order\tFrag.No.\t" << Fragment.Header[ Fragment.MatrixCounter ] << endl;
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