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NonConvexEnvelope.dat@ 482373

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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 482373 was 482373, checked in by Frederik Heber <heber@…>, 15 years ago

Fixing the testsuite.

Putting performCriticalExit() everywhere blindly, is not actually such a good idea. Sometimes, we try opening files but it its not really bad when it fails. As there are fallbacks:
- MoleculeListClass::AddHydrogenCorrection() - no problem if FITCONSTANT is missing
- molecule::PickLocalBackEdges() - no problem if BackEdgeStack is empty, just means we have a Tree graph.
- builder.cpp: Change text of case 'u' to contain 'invalid' arguments

Signed-off-by: Frederik Heber <heber@…>

Property mode set to 100644

File size: 1.9 KB

Line
1	TITLE = "3D CONVEX SHELL"
2	VARIABLES = "X" "Y" "Z" "U"
3	ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
4	6.9077 1.1106 0.1214 1
5	0.3612 -3.628 1.323 1
6	0.4884 -3.5983 -0.4521 3
7	1.4985 -2.5112 0.5308 4
8	-1.9534 -3.5752 0.5362 2
9	-1.1883 -0.199 1.5176 3
10	-0.7165 -1.6046 2.5129 1
11	1.7627 -1.4479 -0.8349 4
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13	0.0217 -2.6629 -2.2008 1
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17	1.0353 0.1785 2.542 3
18	1.6325 -1.3323 1.8306 2
19	0.7271 1.177 0.3594 3
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21	0.6036 1.0859 -2.1126 3
22	-3.2034 -0.5041 -1.0881 3
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25	-4.3385 -3.4329 0.8725 0
26	3.191 1.3217 -2.8354 1
27	-4.0905 0.6312 1.6028 3
28	2.8131 1.4776 2.5103 0
29	3.9137 2.2936 1.3739 0
30	2.159 2.5738 1.2698 5
31	3.6606 -0.4593 2.1396 2
32	3.2007 -1.4419 0.7311 4
33	-3.3002 2.3589 0.0094 8
34	-4.377 1.6962 -1.2433 3
35	5.2593 1.4547 -1.7445 0
36	4.6863 2.7674 -0.6775 0
37	5.746 -0.9031 1.204 0
38	5.1212 -0.8867 -0.4582 4
39	-5.2641 2.8314 1.4476 0
40	5.2727 1.6068 1.2828 2
41	-6.2394 4.6427 0.0632 0
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46	-6.8554 1.8134 -0.9499 1
47	7.1391 2.0447 0.0264 0
48
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