Changeset 6a7f78c for tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat

Timestamp:

Nov 24, 2009, 3:34:49 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:

791138

Parents:

c5f836

Message:

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
  • WriteTecplotFile() uses N == -1 to make clear, that we are writing the final not a temporary tecplot file and then uses the molecule's name instead of the last triangle's endpoints
  • FindNextSuitableTriangle(): HasOtherBaselineBetterCandidate() was commented out for the moment (as it is not yet final and makes all the test fail)
  • IncludeSphereinRaster3D() did not check whether LastTriangle was NULL or not

• MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs() names the subgraphs with suffixes "..-1", "..-2", ...

• 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@…>

File:

• tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat (modified) (1 diff)

tests/Tesselations/neohexane/NonConvexEnvelope-neohexane.dat

@@ -1 +1 @@
 TITLE = "3D CONVEX SHELL"
 VARIABLES = "X" "Y" "Z" "U"
-ZONE T="0- H10_ H15_ H20", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+ZONE T="neohexane", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
 7.1525 6.2503 8.0589 1
 7.1525 8.0303 8.0578 1