Changeset 77de81 for src


Ignore:
Timestamp:
Jun 11, 2010, 2:20:11 PM (15 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:
d55743e
Parents:
54b953
git-author:
Frederik Heber <heber@…> (06/11/10 14:18:22)
git-committer:
Frederik Heber <heber@…> (06/11/10 14:20:11)
Message:

Cases 'J' and 'j' are now handled by CommandLineUI.

  • TESTFIX: "--molecule-by-id 0" added to calls.
Location:
src
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • src/Actions/MapOfActions.cpp

    r54b953 r77de81  
    261261  generic.insert("repeat-box");
    262262  generic.insert("rotate-to-pas");
    263 //      generic.insert("save-adjacency");
    264 //  generic.insert("save-bonds");
     263        generic.insert("save-adjacency");
     264  generic.insert("save-bonds");
    265265//  generic.insert("save-temperature");
    266266  generic.insert("scale-box");
  • src/builder.cpp

    r54b953 r77de81  
    18511851            case 'J':
    18521852              if (ExitFlag == 0) ExitFlag = 1;
     1853              if ((argptr+2 >= argc) || (argv[argptr][0] == '-')) {
     1854                ExitFlag =255;
     1855                DoeLog(0) && (eLog()<< Verbose(0) << "Missing path of adjacency file: -J <path> --molecule-by-id <molecule_id>" << endl);
     1856                performCriticalExit();
     1857              } else {
     1858                ArgcList.insert(argptr-1);
     1859                ArgcList.insert(argptr);
     1860                ArgcList.insert(argptr+1);
     1861                ArgcList.insert(argptr+2);
     1862                argptr+=3;
     1863              }
     1864              break;
     1865
     1866            case 'j':
     1867              if (ExitFlag == 0) ExitFlag = 1;
    18531868              if ((argptr >= argc) || (argv[argptr][0] == '-')) {
    18541869                ExitFlag =255;
    1855                 DoeLog(0) && (eLog()<< Verbose(0) << "Missing path of adjacency file: -j <path>" << endl);
     1870                DoeLog(0) && (eLog()<< Verbose(0) << "Missing path of bonds file: -j <path> --molecule-by-id <molecule_id>" << endl);
    18561871                performCriticalExit();
    18571872              } else {
    1858                 DoLog(0) && (Log() << Verbose(0) << "Storing adjacency to path " << argv[argptr] << "." << endl);
    1859                 configuration.BG->ConstructBondGraph(mol);
    1860                 mol->StoreAdjacencyToFile(NULL, argv[argptr]);
    1861                 argptr+=1;
    1862               }
    1863               break;
    1864 
    1865             case 'j':
    1866               if (ExitFlag == 0) ExitFlag = 1;
    1867               if ((argptr >= argc) || (argv[argptr][0] == '-')) {
    1868                 ExitFlag =255;
    1869                 DoeLog(0) && (eLog()<< Verbose(0) << "Missing path of bonds file: -j <path>" << endl);
    1870                 performCriticalExit();
    1871               } else {
    1872                 DoLog(0) && (Log() << Verbose(0) << "Storing bonds to path " << argv[argptr] << "." << endl);
    1873                 configuration.BG->ConstructBondGraph(mol);
    1874                 mol->StoreBondsToFile(NULL, argv[argptr]);
    1875                 argptr+=1;
     1873                ArgcList.insert(argptr-1);
     1874                ArgcList.insert(argptr);
     1875                ArgcList.insert(argptr+1);
     1876                ArgcList.insert(argptr+2);
     1877                argptr+=3;
    18761878              }
    18771879              break;
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