Changeset 6590bee for src

Timestamp:

Apr 29, 2008, 7:16:32 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:

04980c

Parents:

3c1dfb

Message:

bugfix in main: without arguments, code would crash due to access of argv[1]

This bug was introduced because of the huge changes in the command line parsing. Changed the beginning if (argv >= 1) to >1 and put element db and configpath/name scan into else statement.

File:

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

src/builder.cpp

@@ -698 +698 @@
   mol->CalculateOrbitals(*configuration);
   configuration->InitMaxMinStopStep = configuration->MaxMinStopStep = configuration->MaxPsiDouble;
-  if (ConfigFileName != NULL)
+  if (ConfigFileName != NULL) {
     output.open(ConfigFileName, ios::trunc);
-  if (output == NULL)
-    output.open("main_pcp_linux", ios::trunc);
+  } else {
+    output.open(configuration->configname, ios::trunc);
+  }
   if (configuration->Save(&output, periode, mol))
     cout << Verbose(0) << "Saving of config file successful." << endl;
@@ -725 +726 @@
   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;
@@ -765 +767 @@
 
   // =========================== PARSE COMMAND LINE OPTIONS ====================================
-  if (argc >= 1) { // config file specified as option
+  if (argc > 1) { // config file specified as option
     // 1. : Parse options that just set variables or print help
         argptr = 1;
@@ -1018 +1020 @@
       return (0);
     }
+  } else {  // no arguments, hence scan the elements db
+    if (periode->LoadPeriodentafel(ElementsFileName))
+      cout << Verbose(0) << "Element list loaded successfully." << endl;
+    else
+      cout << Verbose(0) << "Element list loading failed." << endl;
+    config_present = absent;
+    configuration.RetrieveConfigPathAndName("main_pcp_linux");
   }