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NonConvexEnvelope.dat@ a306a2

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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 Candidate_v1.7.0 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 a306a2 was ebcade, checked in by Frederik Heber <heber@…>, 16 years ago

Extended the testsuite to encompass the vital areas of molecuilder.

the vital areas are: simple geometry, Graph, fragmentation, tesselation
in molecuilder/tests a dir regression was added for each case with pre and post dirs. Pre contains files needed for the test, post contains results to compare to
builder.cpp: check for commands that need extra arguments that first arguments does not begin with '-' missing for many cases

Property mode set to 100644

File size: 1.7 KB

Rev	Line
[ebcade]	1	TITLE = "3D CONVEX SHELL"
	2	VARIABLES = "X" "Y" "Z" "U"
	3	ZONE T="0- H39_ H49_ H51", N=41, E=78, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
	4	6.9077 1.1106 0.1214 1
	5	0.3612 -3.628 1.323 2
	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	-0.7165 -1.6046 2.5129 1
	10	1.7627 -1.4479 -0.8349 3
	11	-1.003 -1.3584 -2.8848 1
	12	0.0217 -2.6629 -2.2008 1
	13	-2.8885 -1.5706 1.7543 2
	14	-2.0579 -3.6765 -1.7622 0
	15	-2.9259 -2.1146 -1.7672 2
	16	1.0353 0.1785 2.542 3
	17	1.6325 -1.3323 1.8306 3
	18	1.3374 -0.2942 -2.961 1
	19	0.6036 1.0859 -2.1126 4
	20	-5.1809 -1.8679 0.9687 1
	21	-4.6025 -2.4721 -0.6025 2
	22	-4.3385 -3.4329 0.8725 1
	23	3.191 1.3217 -2.8354 1
	24	-4.0905 0.6312 1.6028 3
	25	2.8131 1.4776 2.5103 0
	26	3.9137 2.2936 1.3739 0
	27	2.159 2.5738 1.2698 3
	28	3.6606 -0.4593 2.1396 3
	29	3.2007 -1.4419 0.7311 3
	30	-3.3002 2.3589 0.0094 3
	31	-4.377 1.6962 -1.2433 4
	32	5.2593 1.4547 -1.7445 0
	33	4.6863 2.7674 -0.6775 0
	34	5.746 -0.9031 1.204 0
	35	5.1212 -0.8867 -0.4582 4
	36	-5.2641 2.8314 1.4476 1
	37	5.2727 1.6068 1.2828 2
	38	-6.2394 4.6427 0.0632 0
	39	-4.4738 4.5591 -0.1458 1
	40	-5.5506 3.8964 -1.3985 1
	41	-6.7081 0.9923 0.6224 2
	42	-7.5442 2.5597 0.5118 0
	43	-6.8554 1.8134 -0.9499 2
	44	7.1391 2.0447 0.0264 0
	45
	46	1 29 41
	47	1 29 32
	48	29 30 41
	49	1 31 32
	50	20 29 32
	51	20 29 30
	52	23 30 41
	53	1 31 34
	54	26 31 32
	55	15 20 32
	56	16 20 30
	57	23 24 30
	58	23 34 41
	59	1 34 41
	60	25 31 34
	61	25 26 31
	62	4 26 32
	63	15 16 20
	64	9 15 32
	65	16 24 30
	66	22 23 24
	67	22 23 34
	68	22 25 34
	69	2 25 26
	70	2 4 26
	71	3 4 32
	72	8 15 16
	73	8 9 15
	74	7 9 32
	75	16 24 36
	76	13 22 24
	77	13 22 25
	78	2 14 25
	79	2 3 4
	80	3 7 32
	81	8 16 28
	82	8 9 11
	83	3 7 9
	84	16 36 37
	85	24 27 36
	86	13 24 33
	87	13 14 25
	88	2 6 14
	89	2 3 5
	90	8 12 28
	91	16 28 37
	92	8 11 12
	93	3 9 11
	94	35 36 37
	95	24 27 33
	96	27 33 36
	97	13 21 33
	98	6 13 14
	99	2 5 6
	100	3 5 11
	101	12 28 40
	102	28 37 40
	103	11 12 18
	104	33 35 36
	105	35 37 39
	106	6 13 21
	107	21 33 38
	108	5 6 19
	109	5 11 19
	110	12 18 40
	111	37 39 40
	112	11 18 19
	113	33 35 39
	114	6 10 21
	115	17 21 38
	116	33 38 39
	117	6 10 19
	118	18 38 40
	119	38 39 40
	120	17 18 19
	121	10 17 21
	122	17 18 38
	123	10 17 19

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