source: tests/regression/Parser/Pdb/post/testosterone.pdb@ dbfb03

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 dbfb03 was 5fa2ba, checked in by Frederik Heber <heber@…>, 14 years ago

Enhanced PdbParser to read ill-formed pdbs.

  • conect entries may now contain 0 as filler (and serial 0 presence is checked).
  • ATOM info lines may contain less than 80 chars, then name is parsed for element.
  • added new regression test Parser/Pdb/load-various for this.
  • Property mode set to 100644
File size: 7.8 KB
RevLine 
[5fa2ba]1REMARK created by molecuilder on Thu Oct 6 12:03:11 2011, time step 0
2ATOM 1 C 0tes 01 2.521 -1.357 -0.154 0.00 0.00 C 0
3ATOM 2 C 0tes 01 3.937 -1.470 0.442 0.00 0.00 C 0
4ATOM 3 C 0tes 01 4.523 -0.111 0.744 0.00 0.00 C 0
5ATOM 4 C 0tes 01 3.576 0.989 1.033 0.00 0.00 C 0
6ATOM 5 C 0tes 01 2.242 0.860 1.044 0.00 0.00 C 0
7ATOM 6 C 0tes 01 1.267 1.895 1.550 0.00 0.00 C 0
8ATOM 7 C 0tes 01 0.005 1.993 0.673 0.00 0.00 C 0
9ATOM 8 C 0tes 01 -0.641 0.611 0.464 0.00 0.00 C 0
10ATOM 9 C 0tes 01 -1.917 0.707 -0.393 0.00 0.00 C 0
11ATOM 10 C 0tes 01 -2.559 -0.677 -0.603 0.00 0.00 C 0
12ATOM 11 C 0tes 01 -1.554 -1.679 -1.201 0.00 0.00 C 0
13ATOM 12 C 0tes 01 -0.278 -1.775 -0.344 0.00 0.00 C 0
14ATOM 13 C 0tes 01 0.364 -0.391 -0.133 0.00 0.00 C 0
15ATOM 14 C 0tes 01 1.626 -0.486 0.746 0.00 0.00 C 0
16ATOM 15 C 0tes 01 1.306 -1.214 2.048 0.00 0.00 C 0
17ATOM 16 C 0tes 01 -2.876 -1.316 0.745 0.00 0.00 C 0
18ATOM 17 C 0tes 01 -3.934 -0.384 -1.233 0.00 0.00 C 0
19ATOM 18 O 0tes 01 -4.863 -1.430 -0.937 0.00 0.00 O 0
20ATOM 19 C 0tes 01 -4.374 0.941 -0.585 0.00 0.00 C 0
21ATOM 20 C 0tes 01 -3.103 1.630 -0.055 0.00 0.00 C 0
22ATOM 21 O 0tes 01 5.739 0.073 0.750 0.00 0.00 O 0
23ATOM 22 H 0tes 01 -5.045 0.733 0.247 0.00 0.00 H 0
24ATOM 23 H 0tes 01 -4.841 1.575 -1.336 0.00 0.00 H 0
25ATOM 24 H 0tes 01 -3.175 1.744 1.025 0.00 0.00 H 0
26ATOM 25 H 0tes 01 -2.971 2.585 -0.559 0.00 0.00 H 0
27ATOM 26 H 0tes 01 0.268 2.421 -0.293 0.00 0.00 H 0
28ATOM 27 H 0tes 01 -0.713 2.661 1.145 0.00 0.00 H 0
29ATOM 28 H 0tes 01 0.979 1.652 2.571 0.00 0.00 H 0
30ATOM 29 H 0tes 01 1.757 2.866 1.587 0.00 0.00 H 0
31ATOM 30 H 0tes 01 -0.523 -2.212 0.622 0.00 0.00 H 0
32ATOM 31 H 0tes 01 0.436 -2.436 -0.832 0.00 0.00 H 0
33ATOM 32 H 0tes 01 -1.291 -1.369 -2.210 0.00 0.00 H 0
34ATOM 33 H 0tes 01 -2.019 -2.660 -1.269 0.00 0.00 H 0
35ATOM 34 H 0tes 01 3.898 -2.059 1.356 0.00 0.00 H 0
36ATOM 35 H 0tes 01 4.582 -1.996 -0.258 0.00 0.00 H 0
37ATOM 36 H 0tes 01 2.580 -0.913 -1.146 0.00 0.00 H 0
38ATOM 37 H 0tes 01 2.086 -2.350 -0.245 0.00 0.00 H 0
39ATOM 38 H 0tes 01 3.989 1.963 1.250 0.00 0.00 H 0
40ATOM 39 H 0tes 01 -3.852 -0.280 -2.313 0.00 0.00 H 0
41ATOM 40 H 0tes 01 -1.579 1.021 -1.378 0.00 0.00 H 0
42ATOM 41 H 0tes 01 0.669 -0.012 -1.107 0.00 0.00 H 0
43ATOM 42 H 0tes 01 -0.936 0.236 1.442 0.00 0.00 H 0
44ATOM 43 H 0tes 01 0.862 -2.182 1.823 0.00 0.00 H 0
45ATOM 44 H 0tes 01 0.605 -0.621 2.633 0.00 0.00 H 0
46ATOM 45 H 0tes 01 2.222 -1.359 2.617 0.00 0.00 H 0
47ATOM 46 H 0tes 01 -3.329 -2.293 0.586 0.00 0.00 H 0
48ATOM 47 H 0tes 01 -3.568 -0.681 1.294 0.00 0.00 H 0
49ATOM 48 H 0tes 01 -1.958 -1.431 1.317 0.00 0.00 H 0
50ATOM 49 H 0tes 01 -5.209 -1.809 -1.760 0.00 0.00 H 0
51CONECT 1 2 14 36 37
52CONECT 2 1 3 34 35
53CONECT 3 2 4 21
54CONECT 4 3 5 38
55CONECT 5 4 6 14
56CONECT 6 5 7 28 29
57CONECT 7 6 8 26 27
58CONECT 8 7 9 13 42
59CONECT 9 8 10 20 40
60CONECT 10 9 11 16 17
61CONECT 11 10 12 32 33
62CONECT 12 11 13 30 31
63CONECT 13 8 12 14 41
64CONECT 14 1 5 13 15
65CONECT 15 14 43 44 45
66CONECT 16 10 46 47 48
67CONECT 17 10 18 19 39
68CONECT 18 17 49
69CONECT 19 17 20 22 23
70CONECT 20 9 19 24 25
71CONECT 21 3
72CONECT 22 19
73CONECT 23 19
74CONECT 24 20
75CONECT 25 20
76CONECT 26 7
77CONECT 27 7
78CONECT 28 6
79CONECT 29 6
80CONECT 30 12
81CONECT 31 12
82CONECT 32 11
83CONECT 33 11
84CONECT 34 2
85CONECT 35 2
86CONECT 36 1
87CONECT 37 1
88CONECT 38 4
89CONECT 39 17
90CONECT 40 9
91CONECT 41 13
92CONECT 42 8
93CONECT 43 15
94CONECT 44 15
95CONECT 45 15
96CONECT 46 16
97CONECT 47 16
98CONECT 48 16
99CONECT 49 18
100END
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