Changeset a67d19 for src/config.cpp


Ignore:
Timestamp:
Apr 22, 2010, 2:00:03 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, Candidate_v1.7.0, 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:
299554
Parents:
6613ec
Message:

Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) << ...);

Most of the files are affected, but this is necessary as if DoLog() says verbosity is not enough, all the stream operators won"t get executed which saves substantial amount of computation time.

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

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/config.cpp

    r6613ec ra67d19  
    8585  file->clear();
    8686  file->seekg(file_position, ios::beg);
    87   Log() << Verbose(1) << NoLines-1 << " lines were recognized." << endl;
     87  DoLog(1) && (Log() << Verbose(1) << NoLines-1 << " lines were recognized." << endl);
    8888
    8989  // allocate buffer's 1st dimension
    … …  
    105105    lines++;
    106106  } while((!file->eof()) && (lines < NoLines));
    107   Log() << Verbose(1) << lines-1 << " lines were read into the buffer." << endl;
     107  DoLog(1) && (Log() << Verbose(1) << lines-1 << " lines were read into the buffer." << endl);
    108108
    109109  // close and exit
    … …  
    250250        Thermostat = None;
    251251      } else {
    252         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     252        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    253253        Thermostat = None;
    254254      }
    … …  
    258258        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read scaling frequency
    259259      } else {
    260         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     260        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    261261        Thermostat = None;
    262262      }
    … …  
    266266        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read collision rate
    267267      } else {
    268         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     268        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    269269        Thermostat = None;
    270270      }
    … …  
    274274        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read gamma
    275275        if (ParseForParameter(verbose,fb,"Thermostat", 0, 3, 1, double_type, &alpha, 1, optional)) {
    276           Log() << Verbose(2) << "Extended Stochastic Thermostat detected with interpolation coefficient " << alpha << "." << endl;
     276          DoLog(2) && (Log() << Verbose(2) << "Extended Stochastic Thermostat detected with interpolation coefficient " << alpha << "." << endl);
    277277        } else {
    278278          alpha = 1.;
    279279        }
    280280      } else {
    281         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     281        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    282282        Thermostat = None;
    283283      }
    … …  
    287287        ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read \tau_T
    288288      } else {
    289         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     289        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    290290        Thermostat = None;
    291291      }
    … …  
    296296        alpha = 0.;
    297297      } else {
    298         Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl;
     298        DoLog(1) && (Log() << Verbose(1) << "Warning: " << ThermostatNames[0] << " thermostat not implemented, falling back to None." << endl);
    299299        Thermostat = None;
    300300      }
    301301    } else {
    302       Log() << Verbose(1) << " Warning: thermostat name was not understood!" << endl;
     302      DoLog(1) && (Log() << Verbose(1) << " Warning: thermostat name was not understood!" << endl);
    303303      Thermostat = None;
    304304    }
    305305  } else {
    306306    if ((MaxOuterStep > 0) && (TargetTemp != 0))
    307       Log() << Verbose(2) <<  "No thermostat chosen despite finite temperature MD, falling back to None." << endl;
     307      DoLog(2) && (Log() << Verbose(2) <<  "No thermostat chosen despite finite temperature MD, falling back to None." << endl);
    308308    Thermostat = None;
    309309  }
    … …  
    321321
    322322  do {
    323     Log() << Verbose(0) << "===========EDIT CONFIGURATION============================" << endl;
    324     Log() << Verbose(0) << " A - mainname (prefix for all runtime files)" << endl;
    325     Log() << Verbose(0) << " B - Default path (for runtime files)" << endl;
    326     Log() << Verbose(0) << " C - Path of pseudopotential files" << endl;
    327     Log() << Verbose(0) << " D - Number of coefficient sharing processes" << endl;
    328     Log() << Verbose(0) << " E - Number of wave function sharing processes" << endl;
    329     Log() << Verbose(0) << " F - 0: Don't output density for OpenDX, 1: do" << endl;
    330     Log() << Verbose(0) << " G - 0: Don't output physical data, 1: do" << endl;
    331     Log() << Verbose(0) << " H - 0: Don't output densities of each unperturbed orbital for OpenDX, 1: do" << endl;
    332     Log() << Verbose(0) << " I - 0: Don't output current density for OpenDX, 1: do" << endl;
    333     Log() << Verbose(0) << " J - 0: Don't do the full current calculation, 1: do" << endl;
    334     Log() << Verbose(0) << " K - 0: Don't do perturbation calculation to obtain susceptibility and shielding, 1: do" << endl;
    335     Log() << Verbose(0) << " L - 0: Wannier centres as calculated, 1: common centre for all, 2: unite centres according to spread, 3: cell centre, 4: shifted to nearest grid point" << endl;
    336     Log() << Verbose(0) << " M - Absolute begin of unphysical sawtooth transfer for position operator within cell" << endl;
    337     Log() << Verbose(0) << " N - (0,1,2) x,y,z-plane to do two-dimensional current vector cut" << endl;
    338     Log() << Verbose(0) << " O - Absolute position along vector cut axis for cut plane" << endl;
    339     Log() << Verbose(0) << " P - Additional Gram-Schmidt-Orthonormalization to stabilize numerics" << endl;
    340     Log() << Verbose(0) << " Q - Initial integer value of random number generator" << endl;
    341     Log() << Verbose(0) << " R - for perturbation 0, for structure optimization defines upper limit of iterations" << endl;
    342     Log() << Verbose(0) << " T - Output visual after ...th step" << endl;
    343     Log() << Verbose(0) << " U - Output source densities of wave functions after ...th step" << endl;
    344     Log() << Verbose(0) << " X - minimization iterations per wave function, if unsure leave at default value 0" << endl;
    345     Log() << Verbose(0) << " Y - tolerance value for total spread in iterative Jacobi diagonalization" << endl;
    346     Log() << Verbose(0) << " Z - Maximum number of minimization iterations" << endl;
    347     Log() << Verbose(0) << " a - Relative change in total energy to stop min. iteration" << endl;
    348     Log() << Verbose(0) << " b - Relative change in kinetic energy to stop min. iteration" << endl;
    349     Log() << Verbose(0) << " c - Check stop conditions every ..th step during min. iteration" << endl;
    350     Log() << Verbose(0) << " e - Maximum number of minimization iterations during initial level" << endl;
    351     Log() << Verbose(0) << " f - Relative change in total energy to stop min. iteration during initial level" << endl;
    352     Log() << Verbose(0) << " g - Relative change in kinetic energy to stop min. iteration during initial level" << endl;
    353     Log() << Verbose(0) << " h - Check stop conditions every ..th step during min. iteration during initial level" << endl;
     323    DoLog(0) && (Log() << Verbose(0) << "===========EDIT CONFIGURATION============================" << endl);
     324    DoLog(0) && (Log() << Verbose(0) << " A - mainname (prefix for all runtime files)" << endl);
     325    DoLog(0) && (Log() << Verbose(0) << " B - Default path (for runtime files)" << endl);
     326    DoLog(0) && (Log() << Verbose(0) << " C - Path of pseudopotential files" << endl);
     327    DoLog(0) && (Log() << Verbose(0) << " D - Number of coefficient sharing processes" << endl);
     328    DoLog(0) && (Log() << Verbose(0) << " E - Number of wave function sharing processes" << endl);
     329    DoLog(0) && (Log() << Verbose(0) << " F - 0: Don't output density for OpenDX, 1: do" << endl);
     330    DoLog(0) && (Log() << Verbose(0) << " G - 0: Don't output physical data, 1: do" << endl);
     331    DoLog(0) && (Log() << Verbose(0) << " H - 0: Don't output densities of each unperturbed orbital for OpenDX, 1: do" << endl);
     332    DoLog(0) && (Log() << Verbose(0) << " I - 0: Don't output current density for OpenDX, 1: do" << endl);
     333    DoLog(0) && (Log() << Verbose(0) << " J - 0: Don't do the full current calculation, 1: do" << endl);
     334    DoLog(0) && (Log() << Verbose(0) << " K - 0: Don't do perturbation calculation to obtain susceptibility and shielding, 1: do" << endl);
     335    DoLog(0) && (Log() << Verbose(0) << " L - 0: Wannier centres as calculated, 1: common centre for all, 2: unite centres according to spread, 3: cell centre, 4: shifted to nearest grid point" << endl);
     336    DoLog(0) && (Log() << Verbose(0) << " M - Absolute begin of unphysical sawtooth transfer for position operator within cell" << endl);
     337    DoLog(0) && (Log() << Verbose(0) << " N - (0,1,2) x,y,z-plane to do two-dimensional current vector cut" << endl);
     338    DoLog(0) && (Log() << Verbose(0) << " O - Absolute position along vector cut axis for cut plane" << endl);
     339    DoLog(0) && (Log() << Verbose(0) << " P - Additional Gram-Schmidt-Orthonormalization to stabilize numerics" << endl);
     340    DoLog(0) && (Log() << Verbose(0) << " Q - Initial integer value of random number generator" << endl);
     341    DoLog(0) && (Log() << Verbose(0) << " R - for perturbation 0, for structure optimization defines upper limit of iterations" << endl);
     342    DoLog(0) && (Log() << Verbose(0) << " T - Output visual after ...th step" << endl);
     343    DoLog(0) && (Log() << Verbose(0) << " U - Output source densities of wave functions after ...th step" << endl);
     344    DoLog(0) && (Log() << Verbose(0) << " X - minimization iterations per wave function, if unsure leave at default value 0" << endl);
     345    DoLog(0) && (Log() << Verbose(0) << " Y - tolerance value for total spread in iterative Jacobi diagonalization" << endl);
     346    DoLog(0) && (Log() << Verbose(0) << " Z - Maximum number of minimization iterations" << endl);
     347    DoLog(0) && (Log() << Verbose(0) << " a - Relative change in total energy to stop min. iteration" << endl);
     348    DoLog(0) && (Log() << Verbose(0) << " b - Relative change in kinetic energy to stop min. iteration" << endl);
     349    DoLog(0) && (Log() << Verbose(0) << " c - Check stop conditions every ..th step during min. iteration" << endl);
     350    DoLog(0) && (Log() << Verbose(0) << " e - Maximum number of minimization iterations during initial level" << endl);
     351    DoLog(0) && (Log() << Verbose(0) << " f - Relative change in total energy to stop min. iteration during initial level" << endl);
     352    DoLog(0) && (Log() << Verbose(0) << " g - Relative change in kinetic energy to stop min. iteration during initial level" << endl);
     353    DoLog(0) && (Log() << Verbose(0) << " h - Check stop conditions every ..th step during min. iteration during initial level" << endl);
    354354//    Log() << Verbose(0) << " j - six lower diagonal entries of matrix, defining the unit cell" << endl;
    355     Log() << Verbose(0) << " k - Energy cutoff of plane wave basis in Hartree" << endl;
    356     Log() << Verbose(0) << " l - Maximum number of levels in multi-level-ansatz" << endl;
    357     Log() << Verbose(0) << " m - Factor by which grid nodes increase between standard and upper level" << endl;
    358     Log() << Verbose(0) << " n - 0: Don't use RiemannTensor, 1: Do" << endl;
    359     Log() << Verbose(0) << " o - Factor by which grid nodes increase between Riemann and standard(?) level" << endl;
    360     Log() << Verbose(0) << " p - Number of Riemann levels" << endl;
    361     Log() << Verbose(0) << " r - 0: Don't Use RiemannTensor, 1: Do" << endl;
    362     Log() << Verbose(0) << " s - 0: Doubly occupied orbitals, 1: Up-/Down-Orbitals" << endl;
    363     Log() << Verbose(0) << " t - Number of orbitals (depends pn SpinType)" << endl;
    364     Log() << Verbose(0) << " u - Number of SpinUp orbitals (depends on SpinType)" << endl;
    365     Log() << Verbose(0) << " v - Number of SpinDown orbitals (depends on SpinType)" << endl;
    366     Log() << Verbose(0) << " w - Number of additional, unoccupied orbitals" << endl;
    367     Log() << Verbose(0) << " x - radial cutoff for ewald summation in Bohrradii" << endl;
    368     Log() << Verbose(0) << " y - 0: Don't do structure optimization beforehand, 1: Do" << endl;
    369     Log() << Verbose(0) << " z - 0: Units are in Bohr radii, 1: units are in Aengstrom" << endl;
    370     Log() << Verbose(0) << " i - 0: Coordinates given in file are absolute, 1: ... are relative to unit cell" << endl;
    371     Log() << Verbose(0) << "=========================================================" << endl;
    372     Log() << Verbose(0) << "INPUT: ";
     355    DoLog(0) && (Log() << Verbose(0) << " k - Energy cutoff of plane wave basis in Hartree" << endl);
     356    DoLog(0) && (Log() << Verbose(0) << " l - Maximum number of levels in multi-level-ansatz" << endl);
     357    DoLog(0) && (Log() << Verbose(0) << " m - Factor by which grid nodes increase between standard and upper level" << endl);
     358    DoLog(0) && (Log() << Verbose(0) << " n - 0: Don't use RiemannTensor, 1: Do" << endl);
     359    DoLog(0) && (Log() << Verbose(0) << " o - Factor by which grid nodes increase between Riemann and standard(?) level" << endl);
     360    DoLog(0) && (Log() << Verbose(0) << " p - Number of Riemann levels" << endl);
     361    DoLog(0) && (Log() << Verbose(0) << " r - 0: Don't Use RiemannTensor, 1: Do" << endl);
     362    DoLog(0) && (Log() << Verbose(0) << " s - 0: Doubly occupied orbitals, 1: Up-/Down-Orbitals" << endl);
     363    DoLog(0) && (Log() << Verbose(0) << " t - Number of orbitals (depends pn SpinType)" << endl);
     364    DoLog(0) && (Log() << Verbose(0) << " u - Number of SpinUp orbitals (depends on SpinType)" << endl);
     365    DoLog(0) && (Log() << Verbose(0) << " v - Number of SpinDown orbitals (depends on SpinType)" << endl);
     366    DoLog(0) && (Log() << Verbose(0) << " w - Number of additional, unoccupied orbitals" << endl);
     367    DoLog(0) && (Log() << Verbose(0) << " x - radial cutoff for ewald summation in Bohrradii" << endl);
     368    DoLog(0) && (Log() << Verbose(0) << " y - 0: Don't do structure optimization beforehand, 1: Do" << endl);
     369    DoLog(0) && (Log() << Verbose(0) << " z - 0: Units are in Bohr radii, 1: units are in Aengstrom" << endl);
     370    DoLog(0) && (Log() << Verbose(0) << " i - 0: Coordinates given in file are absolute, 1: ... are relative to unit cell" << endl);
     371    DoLog(0) && (Log() << Verbose(0) << "=========================================================" << endl);
     372    DoLog(0) && (Log() << Verbose(0) << "INPUT: ");
    373373    cin >> choice;
    374374
    375375    switch (choice) {
    376376        case 'A': // mainname
    377           Log() << Verbose(0) << "Old: " << config::mainname << "\t new: ";
     377          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::mainname << "\t new: ");
    378378          cin >> config::mainname;
    379379          break;
    380380        case 'B': // defaultpath
    381           Log() << Verbose(0) << "Old: " << config::defaultpath << "\t new: ";
     381          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::defaultpath << "\t new: ");
    382382          cin >> config::defaultpath;
    383383          break;
    384384        case 'C': // pseudopotpath
    385           Log() << Verbose(0) << "Old: " << config::pseudopotpath << "\t new: ";
     385          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::pseudopotpath << "\t new: ");
    386386          cin >> config::pseudopotpath;
    387387          break;
    388388
    389389        case 'D': // ProcPEGamma
    390           Log() << Verbose(0) << "Old: " << config::ProcPEGamma << "\t new: ";
     390          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::ProcPEGamma << "\t new: ");
    391391          cin >> config::ProcPEGamma;
    392392          break;
    393393        case 'E': // ProcPEPsi
    394           Log() << Verbose(0) << "Old: " << config::ProcPEPsi << "\t new: ";
     394          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::ProcPEPsi << "\t new: ");
    395395          cin >> config::ProcPEPsi;
    396396          break;
    397397        case 'F': // DoOutVis
    398           Log() << Verbose(0) << "Old: " << config::DoOutVis << "\t new: ";
     398          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoOutVis << "\t new: ");
    399399          cin >> config::DoOutVis;
    400400          break;
    401401        case 'G': // DoOutMes
    402           Log() << Verbose(0) << "Old: " << config::DoOutMes << "\t new: ";
     402          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoOutMes << "\t new: ");
    403403          cin >> config::DoOutMes;
    404404          break;
    405405        case 'H': // DoOutOrbitals
    406           Log() << Verbose(0) << "Old: " << config::DoOutOrbitals << "\t new: ";
     406          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoOutOrbitals << "\t new: ");
    407407          cin >> config::DoOutOrbitals;
    408408          break;
    409409        case 'I': // DoOutCurrent
    410           Log() << Verbose(0) << "Old: " << config::DoOutCurrent << "\t new: ";
     410          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoOutCurrent << "\t new: ");
    411411          cin >> config::DoOutCurrent;
    412412          break;
    413413        case 'J': // DoFullCurrent
    414           Log() << Verbose(0) << "Old: " << config::DoFullCurrent << "\t new: ";
     414          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoFullCurrent << "\t new: ");
    415415          cin >> config::DoFullCurrent;
    416416          break;
    417417        case 'K': // DoPerturbation
    418           Log() << Verbose(0) << "Old: " << config::DoPerturbation << "\t new: ";
     418          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::DoPerturbation << "\t new: ");
    419419          cin >> config::DoPerturbation;
    420420          break;
    421421        case 'L': // CommonWannier
    422           Log() << Verbose(0) << "Old: " << config::CommonWannier << "\t new: ";
     422          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::CommonWannier << "\t new: ");
    423423          cin >> config::CommonWannier;
    424424          break;
    425425        case 'M': // SawtoothStart
    426           Log() << Verbose(0) << "Old: " << config::SawtoothStart << "\t new: ";
     426          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::SawtoothStart << "\t new: ");
    427427          cin >> config::SawtoothStart;
    428428          break;
    429429        case 'N': // VectorPlane
    430           Log() << Verbose(0) << "Old: " << config::VectorPlane << "\t new: ";
     430          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::VectorPlane << "\t new: ");
    431431          cin >> config::VectorPlane;
    432432          break;
    433433        case 'O': // VectorCut
    434           Log() << Verbose(0) << "Old: " << config::VectorCut << "\t new: ";
     434          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::VectorCut << "\t new: ");
    435435          cin >> config::VectorCut;
    436436          break;
    437437        case 'P': // UseAddGramSch
    438           Log() << Verbose(0) << "Old: " << config::UseAddGramSch << "\t new: ";
     438          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::UseAddGramSch << "\t new: ");
    439439          cin >> config::UseAddGramSch;
    440440          break;
    441441        case 'Q': // Seed
    442           Log() << Verbose(0) << "Old: " << config::Seed << "\t new: ";
     442          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::Seed << "\t new: ");
    443443          cin >> config::Seed;
    444444          break;
    445445
    446446        case 'R': // MaxOuterStep
    447           Log() << Verbose(0) << "Old: " << config::MaxOuterStep << "\t new: ";
     447          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxOuterStep << "\t new: ");
    448448          cin >> config::MaxOuterStep;
    449449          break;
    450450        case 'T': // OutVisStep
    451           Log() << Verbose(0) << "Old: " << config::OutVisStep << "\t new: ";
     451          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::OutVisStep << "\t new: ");
    452452          cin >> config::OutVisStep;
    453453          break;
    454454        case 'U': // OutSrcStep
    455           Log() << Verbose(0) << "Old: " << config::OutSrcStep << "\t new: ";
     455          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::OutSrcStep << "\t new: ");
    456456          cin >> config::OutSrcStep;
    457457          break;
    458458        case 'X': // MaxPsiStep
    459           Log() << Verbose(0) << "Old: " << config::MaxPsiStep << "\t new: ";
     459          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxPsiStep << "\t new: ");
    460460          cin >> config::MaxPsiStep;
    461461          break;
    462462        case 'Y': // EpsWannier
    463           Log() << Verbose(0) << "Old: " << config::EpsWannier << "\t new: ";
     463          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::EpsWannier << "\t new: ");
    464464          cin >> config::EpsWannier;
    465465          break;
    466466
    467467        case 'Z': // MaxMinStep
    468           Log() << Verbose(0) << "Old: " << config::MaxMinStep << "\t new: ";
     468          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxMinStep << "\t new: ");
    469469          cin >> config::MaxMinStep;
    470470          break;
    471471        case 'a': // RelEpsTotalEnergy
    472           Log() << Verbose(0) << "Old: " << config::RelEpsTotalEnergy << "\t new: ";
     472          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RelEpsTotalEnergy << "\t new: ");
    473473          cin >> config::RelEpsTotalEnergy;
    474474          break;
    475475        case 'b': // RelEpsKineticEnergy
    476           Log() << Verbose(0) << "Old: " << config::RelEpsKineticEnergy << "\t new: ";
     476          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RelEpsKineticEnergy << "\t new: ");
    477477          cin >> config::RelEpsKineticEnergy;
    478478          break;
    479479        case 'c': // MaxMinStopStep
    480           Log() << Verbose(0) << "Old: " << config::MaxMinStopStep << "\t new: ";
     480          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxMinStopStep << "\t new: ");
    481481          cin >> config::MaxMinStopStep;
    482482          break;
    483483        case 'e': // MaxInitMinStep
    484           Log() << Verbose(0) << "Old: " << config::MaxInitMinStep << "\t new: ";
     484          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxInitMinStep << "\t new: ");
    485485          cin >> config::MaxInitMinStep;
    486486          break;
    487487        case 'f': // InitRelEpsTotalEnergy
    488           Log() << Verbose(0) << "Old: " << config::InitRelEpsTotalEnergy << "\t new: ";
     488          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::InitRelEpsTotalEnergy << "\t new: ");
    489489          cin >> config::InitRelEpsTotalEnergy;
    490490          break;
    491491        case 'g': // InitRelEpsKineticEnergy
    492           Log() << Verbose(0) << "Old: " << config::InitRelEpsKineticEnergy << "\t new: ";
     492          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::InitRelEpsKineticEnergy << "\t new: ");
    493493          cin >> config::InitRelEpsKineticEnergy;
    494494          break;
    495495        case 'h': // InitMaxMinStopStep
    496           Log() << Verbose(0) << "Old: " << config::InitMaxMinStopStep << "\t new: ";
     496          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::InitMaxMinStopStep << "\t new: ");
    497497          cin >> config::InitMaxMinStopStep;
    498498          break;
    … …  
    508508
    509509        case 'k': // ECut
    510           Log() << Verbose(0) << "Old: " << config::ECut << "\t new: ";
     510          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::ECut << "\t new: ");
    511511          cin >> config::ECut;
    512512          break;
    513513        case 'l': // MaxLevel
    514           Log() << Verbose(0) << "Old: " << config::MaxLevel << "\t new: ";
     514          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxLevel << "\t new: ");
    515515          cin >> config::MaxLevel;
    516516          break;
    517517        case 'm': // RiemannTensor
    518           Log() << Verbose(0) << "Old: " << config::RiemannTensor << "\t new: ";
     518          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RiemannTensor << "\t new: ");
    519519          cin >> config::RiemannTensor;
    520520          break;
    521521        case 'n': // LevRFactor
    522           Log() << Verbose(0) << "Old: " << config::LevRFactor << "\t new: ";
     522          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::LevRFactor << "\t new: ");
    523523          cin >> config::LevRFactor;
    524524          break;
    525525        case 'o': // RiemannLevel
    526           Log() << Verbose(0) << "Old: " << config::RiemannLevel << "\t new: ";
     526          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RiemannLevel << "\t new: ");
    527527          cin >> config::RiemannLevel;
    528528          break;
    529529        case 'p': // Lev0Factor
    530           Log() << Verbose(0) << "Old: " << config::Lev0Factor << "\t new: ";
     530          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::Lev0Factor << "\t new: ");
    531531          cin >> config::Lev0Factor;
    532532          break;
    533533        case 'r': // RTActualUse
    534           Log() << Verbose(0) << "Old: " << config::RTActualUse << "\t new: ";
     534          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RTActualUse << "\t new: ");
    535535          cin >> config::RTActualUse;
    536536          break;
    537537        case 's': // PsiType
    538           Log() << Verbose(0) << "Old: " << config::PsiType << "\t new: ";
     538          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::PsiType << "\t new: ");
    539539          cin >> config::PsiType;
    540540          break;
    541541        case 't': // MaxPsiDouble
    542           Log() << Verbose(0) << "Old: " << config::MaxPsiDouble << "\t new: ";
     542          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::MaxPsiDouble << "\t new: ");
    543543          cin >> config::MaxPsiDouble;
    544544          break;
    545545        case 'u': // PsiMaxNoUp
    546           Log() << Verbose(0) << "Old: " << config::PsiMaxNoUp << "\t new: ";
     546          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::PsiMaxNoUp << "\t new: ");
    547547          cin >> config::PsiMaxNoUp;
    548548          break;
    549549        case 'v': // PsiMaxNoDown
    550           Log() << Verbose(0) << "Old: " << config::PsiMaxNoDown << "\t new: ";
     550          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::PsiMaxNoDown << "\t new: ");
    551551          cin >> config::PsiMaxNoDown;
    552552          break;
    553553        case 'w': // AddPsis
    554           Log() << Verbose(0) << "Old: " << config::AddPsis << "\t new: ";
     554          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::AddPsis << "\t new: ");
    555555          cin >> config::AddPsis;
    556556          break;
    557557
    558558        case 'x': // RCut
    559           Log() << Verbose(0) << "Old: " << config::RCut << "\t new: ";
     559          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RCut << "\t new: ");
    560560          cin >> config::RCut;
    561561          break;
    562562        case 'y': // StructOpt
    563           Log() << Verbose(0) << "Old: " << config::StructOpt << "\t new: ";
     563          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::StructOpt << "\t new: ");
    564564          cin >> config::StructOpt;
    565565          break;
    566566        case 'z': // IsAngstroem
    567           Log() << Verbose(0) << "Old: " << config::IsAngstroem << "\t new: ";
     567          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::IsAngstroem << "\t new: ");
    568568          cin >> config::IsAngstroem;
    569569          break;
    570570        case 'i': // RelativeCoord
    571           Log() << Verbose(0) << "Old: " << config::RelativeCoord << "\t new: ";
     571          DoLog(0) && (Log() << Verbose(0) << "Old: " << config::RelativeCoord << "\t new: ");
    572572          cin >> config::RelativeCoord;
    573573          break;
    … …  
    648648  }
    649649  strcpy(configname, ptr);
    650   Log() << Verbose(0) << "Found configpath: " << configpath << ", dir slash was found at " << last << ", config name is " << configname << "." << endl;
     650  DoLog(0) && (Log() << Verbose(0) << "Found configpath: " << configpath << ", dir slash was found at " << last << ", config name is " << configname << "." << endl);
    651651  delete[](buffer);
    652652};
    … …  
    695695  } else {
    696696    // prescan number of ions per type
    697     Log() << Verbose(0) << "Prescanning ions per type: " << endl;
     697    DoLog(0) && (Log() << Verbose(0) << "Prescanning ions per type: " << endl);
    698698    int NoAtoms = 0;
    699699    for (int i=0; i < MaxTypes; i++) {
    … …  
    702702      ParseForParameter(verbose,FileBuffer, name, 0, 2, 1, int_type, &Z, 1, critical);
    703703      elementhash[i] = periode->FindElement(Z);
    704       Log() << Verbose(1) << i << ". Z = " << elementhash[i]->Z << " with " << No[i] << " ions." << endl;
     704      DoLog(1) && (Log() << Verbose(1) << i << ". Z = " << elementhash[i]->Z << " with " << No[i] << " ions." << endl);
    705705      NoAtoms += No[i];
    706706    }
    … …  
    728728      bool status = true;
    729729      while (status) {
    730         Log() << Verbose(0) << "Currently parsing MD step " << repetition << "." << endl;
     730        DoLog(0) && (Log() << Verbose(0) << "Currently parsing MD step " << repetition << "." << endl);
    731731        for (int i=0; i < MaxTypes; i++) {
    732732          sprintf(name,"Ion_Type%i",i+1);
    … …  
    794794      }
    795795      repetition--;
    796       Log() << Verbose(0) << "Found " << repetition << " trajectory steps." << endl;
     796      DoLog(0) && (Log() << Verbose(0) << "Found " << repetition << " trajectory steps." << endl);
    797797      if (repetition <= 1)  // if onyl one step, desactivate use of trajectories
    798798        mol->MDSteps = 0;
    … …  
    806806              ParseForParameter(verbose,FileBuffer, "Ion_Type1_1", 0, 3, 1, double_type, &value[2], repetition, (repetition == 0) ? critical : optional))
    807807        repetition++;
    808       Log() << Verbose(0) << "I found " << repetition << " times the keyword Ion_Type1_1." << endl;
     808      DoLog(0) && (Log() << Verbose(0) << "I found " << repetition << " times the keyword Ion_Type1_1." << endl);
    809809      // parse in molecule coordinates
    810810      for (int i=0; i < MaxTypes; i++) {
    … …  
    10631063    BG = new BondGraph(IsAngstroem);
    10641064    if (BG->LoadBondLengthTable(BondGraphFileName)) {
    1065       Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
     1065      DoLog(0) && (Log() << Verbose(0) << "Bond length table loaded successfully." << endl);
    10661066    } else {
    10671067      DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl);
    … …  
    12541254  BG = new BondGraph(IsAngstroem);
    12551255  if (BG->LoadBondLengthTable(BondGraphFileName)) {
    1256     Log() << Verbose(0) << "Bond length table loaded successfully." << endl;
     1256    DoLog(0) && (Log() << Verbose(0) << "Bond length table loaded successfully." << endl);
    12571257  } else {
    1258     Log() << Verbose(0) << "Bond length table loading failed." << endl;
     1258    DoLog(0) && (Log() << Verbose(0) << "Bond length table loading failed." << endl);
    12591259  }
    12601260
    … …  
    12631263  for (i=MAX_ELEMENTS;i--;)
    12641264    elementhash[i] = NULL;
    1265   Log() << Verbose(0) << "Parsing Ions ..." << endl;
     1265  DoLog(0) && (Log() << Verbose(0) << "Parsing Ions ..." << endl);
    12661266  No=0;
    12671267  found = 0;
    12681268  while (getline(*file,zeile,'\n')) {
    12691269    if (zeile.find("Ions_Data") == 0) {
    1270       Log() << Verbose(1) << "found Ions_Data...begin parsing" << endl;
     1270      DoLog(1) && (Log() << Verbose(1) << "found Ions_Data...begin parsing" << endl);
    12711271      found ++;
    12721272    }
    … …  
    12821282      input >> b;     // element mass
    12831283      elementhash[No] = periode->FindElement(Z);
    1284       Log() << Verbose(1) << "AtomNo: " << AtomNo << "\tZ: " << Z << "\ta:" << a << "\tl:"  << l << "\b:" << b << "\tElement:" << elementhash[No] << "\t:" << endl;
     1284      DoLog(1) && (Log() << Verbose(1) << "AtomNo: " << AtomNo << "\tZ: " << Z << "\ta:" << a << "\tl:"  << l << "\b:" << b << "\tElement:" << elementhash[No] << "\t:" << endl);
    12851285      for(i=0;i<AtomNo;i++) {
    12861286        if (!getline(*file,zeile,'\n')) {// parse on and on
    1287           Log() << Verbose(2) << "Error: Too few items in ionic list of element" << elementhash[No] << "." << endl << "Exiting." << endl;
     1287          DoLog(2) && (Log() << Verbose(2) << "Error: Too few items in ionic list of element" << elementhash[No] << "." << endl << "Exiting." << endl);
    12881288          // return 1;
    12891289        } else {
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