Changeset e72001
- Timestamp:
- Jul 9, 2009, 11:38:33 AM (15 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, 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:
- b65901
- Parents:
- 989bf6
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/builder.cpp
r989bf6 re72001 1765 1765 if (SaveFlag) 1766 1766 SaveConfig(ConfigFileName, &configuration, periode, molecules); 1767 if ((ExitFlag >= 1)) {1768 delete(mol);1769 delete(periode);1770 return (ExitFlag);1771 }1772 1767 } else { // no arguments, hence scan the elements db 1773 1768 if (periode->LoadPeriodentafel(configuration.databasepath)) … … 1777 1772 configuration.RetrieveConfigPathAndName("main_pcp_linux"); 1778 1773 } 1779 return( 0);1774 return(ExitFlag); 1780 1775 }; 1781 1776 … … 1798 1793 // =========================== PARSE COMMAND LINE OPTIONS ==================================== 1799 1794 j = ParseCommandLineOptions(argc, argv, molecules, periode, configuration, ConfigFileName); 1800 if (j == 1) return 0; // just for -v and -h options 1801 if (j) return j; // something went wrong 1795 switch(j) { 1796 case 0: // something went wrong 1797 delete(molecules); // also free's all molecules contained 1798 delete(periode); 1799 return j; 1800 break; 1801 case 1: // just for -v and -h options 1802 delete(molecules); // also free's all molecules contained 1803 delete(periode); 1804 return 0; 1805 break; 1806 default: 1807 break; 1808 } 1802 1809 1803 1810 // General stuff … … 1893 1900 cout << Verbose(0) << "Saving of elements.db failed." << endl; 1894 1901 1895 delete(molecules); 1902 delete(molecules); // also free's all molecules contained 1896 1903 delete(periode); 1897 1904 return (0);
Note:
See TracChangeset
for help on using the changeset viewer.