Changeset 93d732b

Timestamp:

May 30, 2010, 11:05:54 AM (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:

5188f5

Parents:

e8e48ab

Message:

Added case '-X' (default mol name) to testsuite and bugfix.

• rewrote World::SetDefaultName() a bit to make memory allocation more fail-proof
• BUGFIX: ParseCommandLineOptions() used getDefaultName() with a *, hence only the first character was printed.

Files:

• src/World.cpp (modified) (1 diff)
• src/builder.cpp (modified) (1 diff)
• tests/regression/testsuite.at (modified) (1 diff)

src/World.cpp

@@ -87 +87 @@
   delete[](defaultName);
   const int length = strlen(name);
-  defaultName = new char[length+2];
-  if (length < MAXSTRINGSIZE)
+  if (length < MAXSTRINGSIZE) {
+    defaultName = new char[length+2];
     strncpy(defaultName, name, length);
-  else
-    strcpy(defaultName, "none");
+  } else {
+    defaultName = new char[MAXSTRINGSIZE];
+    strncpy(defaultName, "none", MAXSTRINGSIZE-1);
+  }
 };
 

src/builder.cpp

@@ -1583 +1583 @@
             {
               World::getInstance().setDefaultName(argv[argptr]);
-              DoLog(0) && (Log() << Verbose(0) << "Default name of new molecules set to " << *World::getInstance().getDefaultName() << "." << endl);
+              DoLog(0) && (Log() << Verbose(0) << "Default name of new molecules set to " << World::getInstance().getDefaultName() << "." << endl);
             }
             break;

tests/regression/testsuite.at

@@ -63 +63 @@
 AT_CLEANUP
 
+# 7. molecule default name
+AT_SETUP([Standard Options - molecule default name])
+AT_KEYWORDS([options])
+AT_CHECK([../../molecuilder test.conf -X test], 0, [stdout], [stderr])
+AT_CHECK([fgrep "Default name of new molecules set to test." stdout], 0, [ignore], [ignore])
+AT_CLEANUP
+
 
 AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])