source: tests/regression/Parser/Pdb/pre/testosterone.pdb@ 4a4f3d

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 4a4f3d 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: 3.5 KB
Line 
1REMARK [C@1H2]-1([C@2H2][C]([CH]=[C@1]-2([C@2H2][C@2H2][C@2H]-3([C@2H]-4([C@2]([C@2H2][C@2H2][C@1H]-3[C@2]-1-2[CH3])([CH3])[C@2H]([O
2ATOM 1 C 1 2.521 -1.357 -0.154
3ATOM 2 C 1 3.937 -1.470 0.442
4ATOM 3 C 1 4.523 -0.111 0.744
5ATOM 4 C 1 3.576 0.989 1.033
6ATOM 5 C 1 2.242 0.860 1.044
7ATOM 6 C 1 1.267 1.895 1.550
8ATOM 7 C 1 0.005 1.993 0.673
9ATOM 8 C 1 -0.641 0.611 0.464
10ATOM 9 C 1 -1.917 0.707 -0.393
11ATOM 10 C 1 -2.559 -0.677 -0.603
12ATOM 11 C 1 -1.554 -1.679 -1.201
13ATOM 12 C 1 -0.278 -1.775 -0.344
14ATOM 13 C 1 0.364 -0.391 -0.133
15ATOM 14 C 1 1.626 -0.486 0.746
16ATOM 15 C 1 1.306 -1.214 2.048
17ATOM 16 C 1 -2.876 -1.316 0.745
18ATOM 17 C 1 -3.934 -0.384 -1.233
19ATOM 18 O 1 -4.863 -1.430 -0.937
20ATOM 19 C 1 -4.374 0.941 -0.585
21ATOM 20 C 1 -3.103 1.630 -0.055
22ATOM 21 O 1 5.739 0.073 0.750
23ATOM 22 H 1 -5.045 0.733 0.247
24ATOM 23 H 1 -4.841 1.575 -1.336
25ATOM 24 H 1 -3.175 1.744 1.025
26ATOM 25 H 1 -2.971 2.585 -0.559
27ATOM 26 H 1 0.268 2.421 -0.293
28ATOM 27 H 1 -0.713 2.661 1.145
29ATOM 28 H 1 0.979 1.652 2.571
30ATOM 29 H 1 1.757 2.866 1.587
31ATOM 30 H 1 -0.523 -2.212 0.622
32ATOM 31 H 1 0.436 -2.436 -0.832
33ATOM 32 H 1 -1.291 -1.369 -2.210
34ATOM 33 H 1 -2.019 -2.660 -1.269
35ATOM 34 H 1 3.898 -2.059 1.356
36ATOM 35 H 1 4.582 -1.996 -0.258
37ATOM 36 H 1 2.580 -0.913 -1.146
38ATOM 37 H 1 2.086 -2.350 -0.245
39ATOM 38 H 1 3.989 1.963 1.250
40ATOM 39 H 1 -3.852 -0.280 -2.313
41ATOM 40 H 1 -1.579 1.021 -1.378
42ATOM 41 H 1 0.669 -0.012 -1.107
43ATOM 42 H 1 -0.936 0.236 1.442
44ATOM 43 H 1 0.862 -2.182 1.823
45ATOM 44 H 1 0.605 -0.621 2.633
46ATOM 45 H 1 2.222 -1.359 2.617
47ATOM 46 H 1 -3.329 -2.293 0.586
48ATOM 47 H 1 -3.568 -0.681 1.294
49ATOM 48 H 1 -1.958 -1.431 1.317
50ATOM 49 H 1 -5.209 -1.809 -1.760
51TER
52CONECT 1 2 14 36 37
53CONECT 2 1 3 34 35
54CONECT 3 2 4 21 0
55CONECT 4 3 5 38 0
56CONECT 5 4 6 14 0
57CONECT 6 5 7 28 29
58CONECT 7 6 8 26 27
59CONECT 8 7 9 13 42
60CONECT 9 8 10 20 40
61CONECT 10 9 11 16 17
62CONECT 11 10 12 32 33
63CONECT 12 11 13 30 31
64CONECT 13 8 12 14 41
65CONECT 14 1 5 13 15
66CONECT 15 14 43 44 45
67CONECT 16 10 46 47 48
68CONECT 17 10 18 19 39
69CONECT 18 17 49 0 0
70CONECT 19 17 20 22 23
71CONECT 20 9 19 24 25
72CONECT 21 3 0 0 0
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