Changeset 2910e0

Timestamp:

Apr 29, 2008, 6:57:59 AM (17 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:

b5ecd9

Parents:

5b15ab

Message:

Comply with test again: help and version command options exit at once

This had been changed to just flag=2 for this, as molecule and periodentafel structures were not free'd, but this broke the test, so we changed it back and added some delete()s.

File:

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

src/builder.cpp

@@ -725 +725 @@
   output.close();
   output.clear();
+  if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
+    cerr << "WARNING: config is found under different path then stated in config file::defaultpath!" << endl;
+  }
 };
 
@@ -773 +776 @@
           case 'H':
           case '?':
-            flag=2;
             cout << "MoleCuilder suite" << endl << "==================" << endl << endl;
             cout << "Usage: " << argv[0] << "[-{acepsthH?vfrp}] [further arguments] [config file]" << endl; 
@@ -787 +789 @@
             cout << "\t-v/-V\t\tGives version information." << endl;
             cout << "Note: config files must not begin with '-' !" << endl;
+            delete(mol);
+            delete(periode);
+            return (0);
             break;
           case 'v':
           case 'V':
-            flag=2;
             cout << argv[0] << " " << VERSIONSTRING << endl;
             cout << "Build your own molecule position set." << endl;
+            delete(mol);
+            delete(periode);
+            return (0);
             break;
           case 'e':
@@ -1005 +1012 @@
           } else argptr++;
         } while (argptr < (argc-1));
-    if (flag == 1)  // 1 means save and exit
+    if (flag == 1) { // 1 means save and exit
       SaveConfig(ConfigFileName, &configuration, periode, mol);
-    if (flag > 1) { // 2 means just exit
       delete(mol);
       delete(periode);