Changeset aacce8 for src


Ignore:
Timestamp:
Jun 11, 2010, 3:27:20 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:
a02462
Parents:
77b2d7
Message:

Case 'P' is now handled by CommandLineUI.

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

Legend:

Unmodified
Added
Removed
  • src/Actions/MapOfActions.cpp

    r77b2d7 raacce8  
    270270  generic.insert("translate-mol");
    271271        generic.insert("verbose");
    272 //  generic.insert("verlet-integrate");
     272  generic.insert("verlet-integrate");
    273273        generic.insert("version");
    274274//      // list of generic values
  • src/builder.cpp

    r77b2d7 raacce8  
    19841984            case 'P':
    19851985              if (ExitFlag == 0) ExitFlag = 1;
    1986               if ((argptr >= argc) || (argv[argptr][0] == '-')) {
     1986              if ((argptr+2 >= argc) || (argv[argptr][0] == '-')) {
    19871987                ExitFlag = 255;
    1988                 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for parsing and integrating forces: -P <forces file>" << endl);
     1988                DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for parsing and integrating forces: -P <forces file> --molecule-by-id <molecule_id>" << endl);
    19891989                performCriticalExit();
    19901990              } else {
    1991                 SaveFlag = true;
    1992                 DoLog(1) && (Log() << Verbose(1) << "Parsing forces file and Verlet integrating." << endl);
    1993                 if (!mol->VerletForceIntegration(argv[argptr], configuration))
    1994                   DoLog(2) && (Log() << Verbose(2) << "File not found." << endl);
    1995                 else
    1996                   DoLog(2) && (Log() << Verbose(2) << "File found and parsed." << endl);
    1997                 argptr+=1;
     1991                ArgcList.insert(argptr-1);
     1992                ArgcList.insert(argptr);
     1993                ArgcList.insert(argptr+1);
     1994                ArgcList.insert(argptr+2);
     1995                argptr+=3;
    19981996              }
    19991997              break;
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