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tensid.data@ 7f1b51

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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 7f1b51 was 2034f3, checked in by Frederik Heber <heber@…>, 14 years ago

Added AtomInfo::charge along with getter and setter.

charge is used by both TremoloParser and XmlParser, hence needs to be exchanged.
Added charge to state info in AtomicInfo.
TESTFIX: regression tests Molecules/Copy, Molecules/CreateMicelle, and Filling/FillVoidWithMolecule's tensid.data file had to be changed due to present Charge info with precision different to the one arising from new AtomInfo::Charge.
removed ParserXmlUnitTest from XFAIL_TESTS.

Property mode set to 100644

File size: 6.6 KB

Line
1	# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2	# Box 20 0 0 0 20 0 0 0 20
3	1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1
4	2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09
60	58 NA SLES 1 7.15637 10.1281 11.2412 NA 0 0 0 0 1
61	59 S SLES 1 6.04137 8.77709 13.7122 SL 60 61 62 63 1.33
62	60 OS1 SLES 1 5.54737 7.96909 12.5842 OSL 59 64 0 0 -0.28
63	61 OS2 SLES 1 5.43337 9.96809 13.1622 O2L 59 0 0 0 -0.65
64	62 OS3 SLES 1 7.41137 8.54909 13.3142 O2L 59 0 0 0 -0.65
65	63 OS4 SLES 1 5.52037 8.18109 14.9102 O2L 59 0 0 0 -0.65
66	64 C2 SLES 1 4.77737 6.83509 12.6322 CC32A 60 65 66 67 -0.11
67	65 H2A SLES 1 3.79237 7.04409 13.1272 HCA2 64 0 0 0 0.09
68	66 H2B SLES 1 5.30937 6.01209 13.1792 HCA2 64 0 0 0 0.09
69	67 C1 SLES 1 4.59937 6.50209 11.1352 CC32A 64 68 69 70 -0.01
70	68 H1B SLES 1 4.09637 7.34509 10.5942 HCA2 67 0 0 0 0.09
71	69 H1A SLES 1 5.58737 6.30509 10.6512 HCA2 67 0 0 0 0.09
72	70 O1 SLES 1 3.84637 5.38709 10.7832 OC30A 67 71 0 0 -0.34
73	71 C2 SLES 1 3.26237 4.62409 11.8232 CC32A 70 72 73 74 -0.01
74	72 H2A SLES 1 2.56337 5.26309 12.4352 HCA2 71 0 0 0 0.09
75	73 H2B SLES 1 4.04037 4.20309 12.5022 HCA2 71 0 0 0 0.09
76	74 C1 SLES 1 2.54537 3.79409 10.6972 CC32A 71 75 76 77 -0.01
77	75 H1B SLES 1 1.56537 4.09409 11.0912 HCA2 74 0 0 0 0.09
78	76 H1A SLES 1 3.22037 2.97309 11.1362 HCA2 74 0 0 0 0.09
79	77 O1 SLES 1 2.06837 2.69009 9.97225 OC30A 74 78 0 0 -0.34
80	78 C1 SLES 1 1.23837 1.75409 10.6452 CTL2 77 79 80 81 -0.18
81	79 H11 SLES 1 0.398368 2.18809 11.2562 HAL2 78 0 0 0 0.09
82	80 H12 SLES 1 1.84837 1.11609 11.3332 HAL2 78 0 0 0 0.09
83	81 C2 SLES 1 0.718368 0.976088 9.43725 CTL2 78 82 83 84 -0.18
84	82 H21 SLES 1 0.0583684 1.58009 8.76925 HAL2 81 0 0 0 0.09
85	83 H22 SLES 1 1.53437 0.520088 8.82525 HAL2 81 0 0 0 0.09
86	84 C3 SLES 1 -0.0746316 -0.102912 10.0562 CTL2 81 85 86 87 -0.18
87	85 H31 SLES 1 -0.866632 0.427088 10.6522 HAL2 84 0 0 0 0.09
88	86 H32 SLES 1 0.652368 -0.656912 10.7122 HAL2 84 0 0 0 0.09
89	87 C4 SLES 1 -0.770632 -1.12991 9.22325 CTL2 84 88 89 90 -0.18
90	88 H41 SLES 1 -1.51963 -0.659912 8.53925 HAL2 87 0 0 0 0.09
91	89 H42 SLES 1 -0.0476316 -1.70591 8.59925 HAL2 87 0 0 0 0.09
92	90 C5 SLES 1 -1.39563 -1.94391 10.3642 CTL2 87 91 92 93 -0.18
93	91 H51 SLES 1 -2.05363 -1.29191 10.9982 HAL2 90 0 0 0 0.09
94	92 H52 SLES 1 -0.599632 -2.32591 11.0562 HAL2 90 0 0 0 0.09
95	93 C6 SLES 1 -2.20763 -3.10691 9.98825 CTL2 90 94 95 96 -0.18
96	94 H61 SLES 1 -3.21563 -2.95191 10.4602 HAL2 93 0 0 0 0.09
97	95 H62 SLES 1 -1.75763 -3.98891 10.5182 HAL2 93 0 0 0 0.09
98	96 C7 SLES 1 -2.35263 -3.39591 8.48925 CTL2 93 97 98 99 -0.18
99	97 H71 SLES 1 -2.86763 -2.58691 7.91925 HAL2 96 0 0 0 0.09
100	98 H72 SLES 1 -1.39163 -3.63691 7.97825 HAL2 96 0 0 0 0.09
101	99 C8 SLES 1 -3.21563 -4.60291 8.56625 CTL2 96 100 101 102 -0.18
102	100 H81 SLES 1 -4.15063 -4.28991 9.11025 HAL2 99 0 0 0 0.09
103	101 H82 SLES 1 -2.64263 -5.36191 9.17125 HAL2 99 0 0 0 0.09
104	102 C9 SLES 1 -3.65763 -5.29491 7.32425 CTL2 99 103 104 105 -0.18
105	103 H91 SLES 1 -4.25363 -4.60191 6.68925 HAL2 102 0 0 0 0.09
106	104 H92 SLES 1 -2.77463 -5.65391 6.74925 HAL2 102 0 0 0 0.09
107	105 C10 SLES 1 -4.48763 -6.42791 7.92425 CTL2 102 106 107 108 -0.18
108	106 H10 SLES 1 -5.31663 -6.00291 8.55225 HAL2 105 0 0 0 0.09
109	107 H10 SLES 1 -3.84863 -7.04691 8.61125 HAL2 105 0 0 0 0.09
110	108 C11 SLES 1 -5.10663 -7.35491 6.92925 CTL2 105 109 110 111 -0.18
111	109 H11 SLES 1 -5.75663 -6.74091 6.26325 HAL2 108 0 0 0 0.09
112	110 H11 SLES 1 -4.27963 -7.79091 6.32225 HAL2 108 0 0 0 0.09
113	111 C12 SLES 1 -5.90363 -8.43291 7.66925 CTL3 108 112 113 114 -0.27
114	112 H12 SLES 1 -6.97263 -8.37591 7.38625 HAL3 111 0 0 0 0.09
115	113 H12 SLES 1 -5.48563 -9.43391 7.44625 HAL3 111 0 0 0 0.09
116	114 H12 SLES 1 -5.85963 -8.30891 8.77925 HAL3 111 0 0 0 0.09

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