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NonConvexEnvelope.dat@ b5cf6c

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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 b5cf6c was bdb143, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'StructureRefactoring' into stable

Conflicts:

molecuilder/src/analysis_bonds.cpp
molecuilder/src/analysis_bonds.hpp
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am
molecuilder/src/unittests/TestRunnerMain.cpp

TESTFIX: Tesselations/heptan - Due to different implementations of GetCircumCenter() sequence of triangles nodes has changed in degenerate case
TESTFIX: Tesselation/1-3 - Due to convexity criterion fourth argument (i.e. the value at the node) has changed.

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

Property mode set to 100644

File size: 2.1 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 -6.99715
5	0.3612 -3.628 1.323 6.00416
6	0.4884 -3.5983 -0.4521 11.8428
7	1.4985 -2.5112 0.5308 6.07951
8	-1.9534 -3.5752 0.5362 -4.26914
9	-1.1883 -0.199 1.5176 14.2992
10	-0.7165 -1.6046 2.5129 6.2134
11	1.7627 -1.4479 -0.8349 7.15053
12	-1.003 -1.3584 -2.8848 32.043
13	0.0217 -2.6629 -2.2008 16.8009
14	-2.8885 -1.5706 1.7543 -1.77076
15	-2.0579 -3.6765 -1.7622 -7.05319
16	-2.9259 -2.1146 -1.7672 33.6663
17	1.0353 0.1785 2.542 48.8869
18	1.6325 -1.3323 1.8306 1.44108
19	0.7271 1.177 0.3594 27.9872
20	1.3374 -0.2942 -2.961 13.6459
21	0.6036 1.0859 -2.1126 98.521
22	-3.2034 -0.5041 -1.0881 8.44805
23	-5.1809 -1.8679 0.9687 -6.07448
24	-4.6025 -2.4721 -0.6025 -6.52057
25	-4.3385 -3.4329 0.8725 -4.12716
26	3.191 1.3217 -2.8354 -10.5968
27	-4.0905 0.6312 1.6028 21.8745
28	2.8131 1.4776 2.5103 -0.774194
29	3.9137 2.2936 1.3739 -2.51806
30	2.159 2.5738 1.2698 151.494
31	3.6606 -0.4593 2.1396 2.60004
32	3.2007 -1.4419 0.7311 2.29272
33	-3.3002 2.3589 0.0094 461.065
34	-4.377 1.6962 -1.2433 43.4649
35	5.2593 1.4547 -1.7445 -6.26082
36	4.6863 2.7674 -0.6775 -8.55931
37	5.746 -0.9031 1.204 -1.29544
38	5.1212 -0.8867 -0.4582 31.5177
39	-5.2641 2.8314 1.4476 21.5516
40	5.2727 1.6068 1.2828 -2.57271
41	-6.2394 4.6427 0.0632 -9.24392
42	-4.4738 4.5591 -0.1458 62.5211
43	-5.5506 3.8964 -1.3985 -10.3613
44	-6.7081 0.9923 0.6224 -7.08885
45	-7.5442 2.5597 0.5118 -11.4252
46	-6.8554 1.8134 -0.9499 3.80444
47	7.1391 2.0447 0.0264 -7.88713
48
49	1 32 44
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70	25 28 37
71	28 34 37
72	1 34 37
73	1 37 44
74	25 26 37
75	25 26 27
76	26 27 33
77	26 33 44
78	26 37 44
79	14 25 27
80	14 27 30
81	6 14 30
82	6 24 30
83	24 30 36
84	30 36 39
85	27 30 39
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87	16 27 30
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91	18 23 33
92	6 7 24
93	6 7 14
94	7 11 24
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96	20 24 41
97	24 36 41
98	36 41 42
99	11 20 22
100	5 11 22
101	5 7 11
102	2 5 7
103	36 38 39
104	36 38 42
105	18 30 31
106	30 31 39
107	31 39 40
108	9 18 31
109	9 17 18
110	17 18 23
111	9 19 31
112	9 13 19
113	13 19 31
114	13 21 31
115	21 31 43
116	31 40 43
117	9 12 13
118	9 10 12
119	9 10 17
120	12 13 21
121	12 21 22
122	5 12 22
123	3 5 12
124	2 3 5
125	3 10 12
126	20 21 22
127	20 21 41
128	21 41 43
129	41 42 43
130	23 32 33
131	32 33 44
132	40 42 43
133	38 40 42
134	38 39 40

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