source: tests/Tesselations/benzene/NonConvexEnvelope-benzene.dat@ 6a7f78c

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
Last change on this file since 6a7f78c was 6a7f78c, checked in by Frederik Heber <heber@…>, 15 years ago

Fixes and naming of final Tecplot output file is now molecule name.

  • FIXES to builder.cpp:
    • case 'p' would not dissect the molecule into connected subgraphs
    • if done so, the BondGraph was not yet initialised
    • if done so, we need to check whether BondGraphFileName has been set
    • BondGraphFileName.empty() could not be used as a check, as was set to "" instead of "\n"
    • if (finally) done so, we have to remove the empty molecule that we parsed in
    • ... and then pick the newly added molecule for mol to point at
    • SaveConfig() did not set the merged molecule name correctly.
    • if empty config is given, the empty molecule now receives the ConfigFileName as name
  • FIXES to config.cpp
    • Load() did not set the name of the molecule
  • changes to tesselationhelper.cpp and tesselation.cpp
  • changes to PointCloud and molecule
    • new virtual function PointCloud::GetName() returns "unknown"
    • new function molecule::GetName() returns pointer to name of molecule
    • IsEmpty() and IsEnd() now return true by default
  • all .dat files in the "Tesselations" tests were changed accordingly (i.e. have now the name in the second line)
  • benzene was added as a new test for an absolutely flat molecule. So far, it fails horribly.
  • 13 of 17 tests run fine

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 0 bytes

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