Changeset f65e1f for src

Timestamp:

May 17, 2010, 5:31:35 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:

2a5eb7

Parents:

a77976

Message:

FIX: list of arguments passed to ParseCommandLineOptions() should be unique.

• converted list<> to set<> such that argument counters are unique.

File:

• src/builder.cpp (modified) (4 diffs)

src/builder.cpp

@@ -1494 +1494 @@
  */
 static int ParseCommandLineOptions(int argc, char **argv, MoleculeListClass *&molecules, periodentafel *&periode,
-                                   config& configuration, char *&ConfigFileName, list<int> &ArgcList)
+                                   config& configuration, char *&ConfigFileName, set<int> &ArgcList)
 {
   Vector x,y,z,n;  // coordinates for absolute point in cell volume
@@ -1525 +1525 @@
           case 'H':
           case '?':
-            ArgcList.push_back(argptr-1);
+            ArgcList.insert(argptr-1);
             return(1);
             break;
           case 'v':
-            ArgcList.push_back(argptr-1);
+            ArgcList.insert(argptr-1);
             return(1);
             break;
           case 'V':
-            ArgcList.push_back(argptr-1);
-            ArgcList.push_back(argptr);
+            ArgcList.insert(argptr-1);
+            ArgcList.insert(argptr);
             argptr++;
             break;
@@ -2509 +2509 @@
     // Parse command line options and if present create respective UI
     {
-      list<int> ArgcList;
-      ArgcList.push_back(0); // push back program!
-      ArgcList.push_back(1); // push back config file name
+      set<int> ArgcList;
+      ArgcList.insert(0); // push back program!
+      ArgcList.insert(1); // push back config file name
       char ConfigFileName[MAXSTRINGSIZE];
       // handle arguments by ParseCommandLineOptions()
@@ -2518 +2518 @@
       Arguments = Malloc<char *>(ArgcList.size(), "main - **Arguments");
       cout << "The following arguments are handled by CommandLineParser: ";
-      for (list<int>::iterator ArgcRunner = ArgcList.begin(); ArgcRunner != ArgcList.end(); ++ArgcRunner) {
+      for (set<int>::iterator ArgcRunner = ArgcList.begin(); ArgcRunner != ArgcList.end(); ++ArgcRunner) {
         Arguments[ArgcSize] = Malloc<char>(strlen(argv[*ArgcRunner])+2, "main - *Arguments[]");
         strcpy(Arguments[ArgcSize], argv[*ArgcRunner]);