Context Navigation

NonConvexEnvelope.dat@ ebcade

Visit:

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 ebcade was ebcade, checked in by Frederik Heber <heber@…>, 15 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

Line
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

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format