source: tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb@ 5e17bf

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 5e17bf was 5e17bf, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added test in RotateAroundBondAction whether given bond is cyclic.

  • TESTS: also added regression test.
  • Property mode set to 100644
File size: 2.9 KB
Line 
1REMARK created by molecuilder on Tue Feb 19 10:09:37 2013, time step 0
2ATOM 1 C01 0non 01 1.816 -1.445 0.001 0.00 0.00 C 0
3ATOM 2 C02 0non 01 0.511 -0.691 0.002 0.00 0.00 C 0
4ATOM 3 C03 0non 01 0.511 0.691 0.000 0.00 0.00 C 0
5ATOM 4 C04 0non 01 -0.686 -1.382 -0.002 0.00 0.00 C 0
6ATOM 5 C05 0non 01 1.816 1.445 -0.002 0.00 0.00 C 0
7ATOM 6 C06 0non 01 -0.686 1.382 0.000 0.00 0.00 C 0
8ATOM 7 C07 0non 01 -1.883 -0.691 -0.001 0.00 0.00 C 0
9ATOM 8 C08 0non 01 -1.883 0.691 0.002 0.00 0.00 C 0
10ATOM 9 H01 0non 01 2.132 -1.625 1.029 0.00 0.00 H 0
11ATOM 10 H02 0non 01 1.685 -2.398 -0.511 0.00 0.00 H 0
12ATOM 11 H03 0non 01 2.575 -0.856 -0.514 0.00 0.00 H 0
13ATOM 12 H04 0non 01 -0.686 -2.462 -0.005 0.00 0.00 H 0
14ATOM 13 H05 0non 01 2.130 1.625 -1.030 0.00 0.00 H 0
15ATOM 14 H06 0non 01 1.686 2.398 0.511 0.00 0.00 H 0
16ATOM 15 H07 0non 01 2.576 0.856 0.512 0.00 0.00 H 0
17ATOM 16 H08 0non 01 -0.686 2.462 -0.001 0.00 0.00 H 0
18ATOM 17 H09 0non 01 -2.819 -1.231 -0.005 0.00 0.00 H 0
19ATOM 18 H10 0non 01 -2.819 1.231 0.003 0.00 0.00 H 0
20CONECT 1 2 9 10 11
21CONECT 2 1 3 4
22CONECT 3 2 5 6
23CONECT 4 2 7 12
24CONECT 5 3 13 14 15
25CONECT 6 3 8 16
26CONECT 7 4 8 17
27CONECT 8 6 7 18
28CONECT 9 1
29CONECT 10 1
30CONECT 11 1
31CONECT 12 4
32CONECT 13 5
33CONECT 14 5
34CONECT 15 5
35CONECT 16 6
36CONECT 17 7
37CONECT 18 8
38END
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