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NonConvexEnvelope.r3d@ 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	# Raster3D object description, created by MoleCuilder
2	@header.r3d
3	# All atoms as spheres
4	2
5	1.37419 -0.26503 -4.44089e-16 0.1 1. 1. 1.
6	2
7	0.12489 0.61837 -4.44089e-16 0.1 1. 1. 1.
8	2
9	-1.12431 -0.26503 -4.44089e-16 0.1 1. 1. 1.
10	2
11	1.37419 -0.89433 -0.89 0.1 1. 1. 1.
12	2
13	1.37419 -0.89433 0.89 0.1 1. 1. 1.
14	2
15	2.26414 0.364321 -4.44089e-16 0.1 1. 1. 1.
16	2
17	0.12489 1.24767 -0.89 0.1 1. 1. 1.
18	2
19	0.12489 1.24767 0.89 0.1 1. 1. 1.
20	2
21	-2.01426 0.364321 -4.44089e-16 0.1 1. 1. 1.
22	2
23	-1.12431 -0.89433 -0.89 0.1 1. 1. 1.
24	2
25	-1.12431 -0.89433 0.89 0.1 1. 1. 1.
26	# All tesselation triangles
27	8
28	25. -1. 1. 1. 1. 0.0 0 0 0 2
29	SOLID 1.0 0.0 0.0
30	BACKFACE 0.3 0.3 1.0 0 0
31	1
32	1.37419 -0.89433 -0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 1. 0. 0.
33	1
34	1.37419 -0.89433 -0.89 0.12489 1.24767 -0.89 -1.12431 -0.89433 -0.89 1. 0. 0.
35	1
36	0.12489 1.24767 -0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 1. 0. 0.
37	1
38	2.26414 0.364321 -4.44089e-16 0.12489 1.24767 -0.89 0.12489 1.24767 0.89 1. 0. 0.
39	1
40	0.12489 1.24767 -0.89 0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 1. 0. 0.
41	1
42	1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 0.12489 1.24767 0.89 1. 0. 0.
43	1
44	1.37419 -0.89433 0.89 0.12489 1.24767 0.89 -1.12431 -0.89433 0.89 1. 0. 0.
45	1
46	0.12489 1.24767 0.89 -2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 0.89 1. 0. 0.
47	1
48	-2.01426 0.364321 -4.44089e-16 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
49	1
50	1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 -1.12431 -0.89433 -0.89 1. 0. 0.
51	1
52	1.37419 -0.89433 0.89 -1.12431 -0.89433 -0.89 -1.12431 -0.89433 0.89 1. 0. 0.
53	1
54	1.37419 -0.89433 -0.89 1.37419 -0.89433 0.89 2.26414 0.364321 -4.44089e-16 1. 0. 0.
55	9
56	# terminating special property
57	# current virtual sphere
58	8
59	25.0 0.6 -1.0 -1.0 -1.0 0.2 0 0 0 0
60	2
61	1.67084 -0.47478 -8.88178e-16 5 1 0 0
62	9
63	terminating special property

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