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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 a4dee7 was 80ca29, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test Filling/RegularGrid with and without a tesselated surface.

also repaired FillRegularGridAction such that do/undo/redo works.

Property mode set to 100644

File size: 6.4 KB

Line
1	# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2	# Box 14.199 0 0 0 21.6216 0 0 0 33.9159
3	1 NA SLES 1 8.8536 11.6216 5.1044 NA 0 0 0 0 1
4	2 S SLES 1 6.8086 8.7147 5.9519 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 7.6774 9.6177 7.0641 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 5.9054 9.6361 5.2941 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 7.7756 8.2093 5 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 6.0573 7.6106 6.5273 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 7.3282 9.2021 8.4518 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 6.2178 9.2763 8.621 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 7.6482 8.133 8.5957 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 8.0977 10.1424 9.4959 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 7.8501 11.2106 9.2979 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 9.199 10.0033 9.3916 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 7.8467 10.0035 10.9435 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 7.2308 8.7724 11.3767 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 6.2661 8.7996 10.8332 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 7.8837 8.0007 10.9102 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 6.9747 8.4076 12.8729 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 5.9645 8.7585 13.1769 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 7.0195 7.3067 12.9939 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 7.7714 8.9429 13.9781 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 7.8871 8.0556 15.15 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 7.169 7.2284 15.0046 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 8.916 7.6603 15.0222 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 7.7199 8.6535 16.6029 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 7.4833 9.7383 16.5257 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 8.6832 8.5511 17.1489 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 6.5603 7.9224 17.4392 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 5.6644 8.5819 17.4671 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 6.2764 6.9853 16.9201 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 6.9911 7.5773 18.9249 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 6.5412 8.3237 19.6124 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 8.0963 7.6544 19.0117 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 6.5369 6.1149 19.3723 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 5.7382 5.7569 18.6858 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 7.404 5.4217 19.2794 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 5.9977 6.0654 20.8515 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 5 6.5575 20.8906 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 5.8667 5 21.1536 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 6.9524 6.7681 21.8678 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 6.7767 7.8661 21.831 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 8.007 6.5788 21.5672 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 6.7452 6.2738 23.3211 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 5.6542 6.2507 23.5459 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 7.1373 5.2352 23.4116 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 7.4571 7.176 24.3602 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 7.086 8.2202 24.2491 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 8.5507 7.1762 24.1518 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 7.2208 6.7092 25.8161 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 6.1283 6.7313 26.0323 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 7.5713 5.6576 25.9222 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 7.9602 7.5968 26.8521 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 7.6013 8.6462 26.7466 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 9.0499 7.586 26.6209 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 7.7565 7.1444 28.3212 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 7.2902 7.9606 28.9159 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 8.7336 6.8825 28.784 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 7.0942 6.2524 28.3633 HAL3 54 0 0 0 0.09
60	58 NA SLES 1 8.8536 16.6216 5.1044 NA 0 0 0 0 1
61	59 S SLES 1 6.8086 13.7147 5.9519 SL 60 61 62 63 1.33
62	60 OS1 SLES 1 7.6774 14.6177 7.0641 OSL 59 64 0 0 -0.28
63	61 OS2 SLES 1 5.9054 14.6361 5.2941 O2L 59 0 0 0 -0.65
64	62 OS3 SLES 1 7.7756 13.2093 5 O2L 59 0 0 0 -0.65
65	63 OS4 SLES 1 6.0573 12.6106 6.5273 O2L 59 0 0 0 -0.65
66	64 C2 SLES 1 7.3282 14.2021 8.4518 CC32A 60 65 66 67 -0.11
67	65 H2A SLES 1 6.2178 14.2763 8.621 HCA2 64 0 0 0 0.09
68	66 H2B SLES 1 7.6482 13.133 8.5957 HCA2 64 0 0 0 0.09
69	67 C1 SLES 1 8.0977 15.1424 9.4959 CC32A 64 68 69 70 -0.01
70	68 H1B SLES 1 7.8501 16.2106 9.2979 HCA2 67 0 0 0 0.09
71	69 H1A SLES 1 9.199 15.0033 9.3916 HCA2 67 0 0 0 0.09
72	70 O1 SLES 1 7.8467 15.0035 10.9435 OC30A 67 71 0 0 -0.34
73	71 C2 SLES 1 7.2308 13.7724 11.3767 CC32A 70 72 73 74 -0.01
74	72 H2A SLES 1 6.2661 13.7996 10.8332 HCA2 71 0 0 0 0.09
75	73 H2B SLES 1 7.8837 13.0007 10.9102 HCA2 71 0 0 0 0.09
76	74 C1 SLES 1 6.9747 13.4076 12.8729 CC32A 71 75 76 77 -0.01
77	75 H1B SLES 1 5.9645 13.7585 13.1769 HCA2 74 0 0 0 0.09
78	76 H1A SLES 1 7.0195 12.3067 12.9939 HCA2 74 0 0 0 0.09
79	77 O1 SLES 1 7.7714 13.9429 13.9781 OC30A 74 78 0 0 -0.34
80	78 C1 SLES 1 7.8871 13.0556 15.15 CTL2 77 79 80 81 -0.18
81	79 H11 SLES 1 7.169 12.2284 15.0046 HAL2 78 0 0 0 0.09
82	80 H12 SLES 1 8.916 12.6603 15.0222 HAL2 78 0 0 0 0.09
83	81 C2 SLES 1 7.7199 13.6535 16.6029 CTL2 78 82 83 84 -0.18
84	82 H21 SLES 1 7.4833 14.7383 16.5257 HAL2 81 0 0 0 0.09
85	83 H22 SLES 1 8.6832 13.5511 17.1489 HAL2 81 0 0 0 0.09
86	84 C3 SLES 1 6.5603 12.9224 17.4392 CTL2 81 85 86 87 -0.18
87	85 H31 SLES 1 5.6644 13.5819 17.4671 HAL2 84 0 0 0 0.09
88	86 H32 SLES 1 6.2764 11.9853 16.9201 HAL2 84 0 0 0 0.09
89	87 C4 SLES 1 6.9911 12.5773 18.9249 CTL2 84 88 89 90 -0.18
90	88 H41 SLES 1 6.5412 13.3237 19.6124 HAL2 87 0 0 0 0.09
91	89 H42 SLES 1 8.0963 12.6544 19.0117 HAL2 87 0 0 0 0.09
92	90 C5 SLES 1 6.5369 11.1149 19.3723 CTL2 87 91 92 93 -0.18
93	91 H51 SLES 1 5.7382 10.7569 18.6858 HAL2 90 0 0 0 0.09
94	92 H52 SLES 1 7.404 10.4217 19.2794 HAL2 90 0 0 0 0.09
95	93 C6 SLES 1 5.9977 11.0654 20.8515 CTL2 90 94 95 96 -0.18
96	94 H61 SLES 1 5 11.5575 20.8906 HAL2 93 0 0 0 0.09
97	95 H62 SLES 1 5.8667 10 21.1536 HAL2 93 0 0 0 0.09
98	96 C7 SLES 1 6.9524 11.7681 21.8678 CTL2 93 97 98 99 -0.18
99	97 H71 SLES 1 6.7767 12.8661 21.831 HAL2 96 0 0 0 0.09
100	98 H72 SLES 1 8.007 11.5788 21.5672 HAL2 96 0 0 0 0.09
101	99 C8 SLES 1 6.7452 11.2738 23.3211 CTL2 96 100 101 102 -0.18
102	100 H81 SLES 1 5.6542 11.2507 23.5459 HAL2 99 0 0 0 0.09
103	101 H82 SLES 1 7.1373 10.2352 23.4116 HAL2 99 0 0 0 0.09
104	102 C9 SLES 1 7.4571 12.176 24.3602 CTL2 99 103 104 105 -0.18
105	103 H91 SLES 1 7.086 13.2202 24.2491 HAL2 102 0 0 0 0.09
106	104 H92 SLES 1 8.5507 12.1762 24.1518 HAL2 102 0 0 0 0.09
107	105 C10 SLES 1 7.2208 11.7092 25.8161 CTL2 102 106 107 108 -0.18
108	106 H10 SLES 1 6.1283 11.7313 26.0323 HAL2 105 0 0 0 0.09
109	107 H10 SLES 1 7.5713 10.6576 25.9222 HAL2 105 0 0 0 0.09
110	108 C11 SLES 1 7.9602 12.5968 26.8521 CTL2 105 109 110 111 -0.18
111	109 H11 SLES 1 7.6013 13.6462 26.7466 HAL2 108 0 0 0 0.09
112	110 H11 SLES 1 9.0499 12.586 26.6209 HAL2 108 0 0 0 0.09
113	111 C12 SLES 1 7.7565 12.1444 28.3212 CTL3 108 112 113 114 -0.27
114	112 H12 SLES 1 7.2902 12.9606 28.9159 HAL3 111 0 0 0 0.09
115	113 H12 SLES 1 8.7336 11.8825 28.784 HAL3 111 0 0 0 0.09
116	114 H12 SLES 1 7.0942 11.2524 28.3633 HAL3 111 0 0 0 0.09

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