Changeset 58ed4a for src/config.cpp
- Timestamp:
- Mar 18, 2010, 11:33:54 AM (16 years ago)
- 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:
- b48ba6
- Parents:
- 7ee87f
- git-author:
- Frederik Heber <heber@…> (03/18/10 10:26:55)
- git-committer:
- Frederik Heber <heber@…> (03/18/10 11:33:54)
- File:
-
- 1 edited
-
src/config.cpp (modified) (18 diffs)
Legend:
- Unmodified
- Added
- Removed
-
src/config.cpp
r7ee87f r58ed4a 74 74 file= new ifstream(filename); 75 75 if (file == NULL) { 76 eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;76 DoeLog(1) && (eLog()<< Verbose(1) << "config file " << filename << " missing!" << endl); 77 77 return; 78 78 } … … 89 89 // allocate buffer's 1st dimension 90 90 if (buffer != NULL) { 91 eLog() << Verbose(1) << "FileBuffer->buffer is not NULL!" << endl;91 DoeLog(1) && (eLog()<< Verbose(1) << "FileBuffer->buffer is not NULL!" << endl); 92 92 return; 93 93 } else … … 144 144 map<const char *, int, IonTypeCompare> IonTypeLineMap; 145 145 if (LineMapping == NULL) { 146 eLog() << Verbose(0) << "map pointer is NULL: " << LineMapping << endl;146 DoeLog(0) && (eLog()<< Verbose(0) << "map pointer is NULL: " << LineMapping << endl); 147 147 performCriticalExit(); 148 148 return; … … 160 160 LineMapping[CurrentLine+(nr++)] = runner->second; 161 161 else { 162 eLog() << Verbose(0) << "config::MapIonTypesInBuffer - NoAtoms is wrong: We are past the end of the file!" << endl;162 DoeLog(0) && (eLog()<< Verbose(0) << "config::MapIonTypesInBuffer - NoAtoms is wrong: We are past the end of the file!" << endl); 163 163 performCriticalExit(); 164 164 } … … 659 659 { 660 660 if (FileBuffer != NULL) { 661 eLog() << Verbose(2) << "deleting present FileBuffer in PrepareFileBuffer()." << endl;661 DoeLog(2) && (eLog()<< Verbose(2) << "deleting present FileBuffer in PrepareFileBuffer()." << endl); 662 662 delete(FileBuffer); 663 663 } … … 685 685 686 686 if (mol == NULL) { 687 eLog() << Verbose(0) << "Molecule is not allocated in LoadMolecule(), exit.";687 DoeLog(0) && (eLog()<< Verbose(0) << "Molecule is not allocated in LoadMolecule(), exit."); 688 688 performCriticalExit(); 689 689 } … … 691 691 ParseForParameter(verbose,FileBuffer,"MaxTypes", 0, 1, 1, int_type, &(MaxTypes), 1, critical); 692 692 if (MaxTypes == 0) { 693 eLog() << Verbose(1) << "There are no atoms according to MaxTypes in this config file." << endl;693 DoeLog(1) && (eLog()<< Verbose(1) << "There are no atoms according to MaxTypes in this config file." << endl); 694 694 //performCriticalExit(); 695 695 } else { … … 710 710 sprintf(name,"Ion_Type%i",MaxTypes); 711 711 if (!ParseForParameter(verbose,FileBuffer, (const char*)name, 1, 1, 1, int_type, &value[0], 1, critical)) { 712 eLog() << Verbose(0) << "There are no atoms in the config file!" << endl;712 DoeLog(0) && (eLog()<< Verbose(0) << "There are no atoms in the config file!" << endl); 713 713 performCriticalExit(); 714 714 return; … … 855 855 ifstream *file = new ifstream(filename); 856 856 if (file == NULL) { 857 eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;857 DoeLog(1) && (eLog()<< Verbose(1) << "config file " << filename << " missing!" << endl); 858 858 return; 859 859 } … … 1065 1065 Log() << Verbose(0) << "Bond length table loaded successfully." << endl; 1066 1066 } else { 1067 eLog() << Verbose(1) << "Bond length table loading failed." << endl;1067 DoeLog(1) && (eLog()<< Verbose(1) << "Bond length table loading failed." << endl); 1068 1068 } 1069 1069 } … … 1094 1094 ifstream *file = new ifstream(filename); 1095 1095 if (file == NULL) { 1096 eLog() << Verbose(1) << "config file " << filename << " missing!" << endl;1096 DoeLog(1) && (eLog()<< Verbose(1) << "config file " << filename << " missing!" << endl); 1097 1097 return; 1098 1098 } … … 1433 1433 return result; 1434 1434 } else { 1435 eLog() << Verbose(1) << "Cannot open output file:" << filename << endl;1435 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open output file:" << filename << endl); 1436 1436 return false; 1437 1437 } … … 1455 1455 output = new ofstream(fname->str().c_str(), ios::out); 1456 1456 if (output == NULL) { 1457 eLog() << Verbose(1) << "Cannot open mpqc output file:" << fname << endl;1457 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open mpqc output file:" << fname << endl); 1458 1458 delete(fname); 1459 1459 return false; … … 1498 1498 output = new ofstream(fname->str().c_str(), ios::out); 1499 1499 if (output == NULL) { 1500 eLog() << Verbose(1) << "Cannot open mpqc hessian output file:" << fname << endl;1500 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open mpqc hessian output file:" << fname << endl); 1501 1501 delete(fname); 1502 1502 return false; … … 1554 1554 f = fopen(name, "w" ); 1555 1555 if (f == NULL) { 1556 eLog() << Verbose(1) << "Cannot open pdb output file:" << name << endl;1556 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open pdb output file:" << name << endl); 1557 1557 return false; 1558 1558 } … … 1609 1609 f = fopen(name, "w" ); 1610 1610 if (f == NULL) { 1611 eLog() << Verbose(1) << "Cannot open pdb output file:" << name << endl;1611 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open pdb output file:" << name << endl); 1612 1612 Free(&elementNo); 1613 1613 return false; … … 1659 1659 output = new ofstream(fname->str().c_str(), ios::out); 1660 1660 if (output == NULL) { 1661 eLog() << Verbose(1) << "Cannot open tremolo output file:" << fname << endl;1661 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open tremolo output file:" << fname << endl); 1662 1662 delete(fname); 1663 1663 return false; … … 1714 1714 output = new ofstream(fname->str().c_str(), ios::out); 1715 1715 if (output == NULL) { 1716 eLog() << Verbose(1) << "Cannot open tremolo output file:" << fname << endl;1716 DoeLog(1) && (eLog()<< Verbose(1) << "Cannot open tremolo output file:" << fname << endl); 1717 1717 delete(fname); 1718 1718 return false;
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