source: tests/regression/Filling/FillSurface/post/water_cylinder.xyz@ df9f20

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 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 df9f20 was df9f20, checked in by Frederik Heber <heber@…>, 10 years ago

Refactored FillSurfaceAction to also use FillerPreparators.

  • Property mode set to 100644
File size: 2.1 KB
Line 
196
2 Created by molecuilder on Fri Sep 5 19:45:57 2014, time step 0
3O 15 10 -19.2414
4H 15.5043 10 -20
5H 14.4957 10 -20
6O 14.2414 10 -6.66667
7H 15 10 -6.16238
8H 15 10 -7.17095
9O 14.2414 10 6.66667
10H 15 10 7.17095
11H 15 10 6.16238
12O 15 10 20.7586
13H 15.5043 10 20
14H 14.4957 10 20
15O 13.5355 13.5355 -19.2414
16H 14.0398 13.5355 -20
17H 13.0312 13.5355 -20
18O 12.9991 12.9991 -6.66667
19H 13.7877 13.2834 -6.31008
20H 13.2834 13.7877 -7.02325
21O 12.9991 12.9991 6.66667
22H 13.7877 13.2834 7.02325
23H 13.2834 13.7877 6.31008
24O 13.5355 13.5355 20.7586
25H 14.0398 13.5355 20
26H 13.0312 13.5355 20
27O 10 15 -19.2414
28H 10.5043 15 -20
29H 9.49572 15 -20
30O 10 14.2414 -6.66667
31H 10.5043 15 -6.66667
32H 9.49572 15 -6.66667
33O 10 14.2414 6.66667
34H 10.5043 15 6.66667
35H 9.49572 15 6.66667
36O 10 15 20.7586
37H 10.5043 15 20
38H 9.49572 15 20
39O 6.46447 13.5355 -19.2414
40H 6.96875 13.5355 -20
41H 5.96018 13.5355 -20
42O 7.00088 12.9991 -6.66667
43H 6.71661 13.7877 -7.02325
44H 6.21232 13.2834 -6.31008
45O 7.00088 12.9991 6.66667
46H 6.71661 13.7877 6.31008
47H 6.21232 13.2834 7.02325
48O 6.46447 13.5355 20.7586
49H 6.96875 13.5355 20
50H 5.96018 13.5355 20
51O 5 10 -19.2414
52H 5.50428 10 -20
53H 4.49572 10 -20
54O 5.7586 10 -6.66667
55H 5 10 -7.17095
56H 5 10 -6.16238
57O 5.7586 10 6.66667
58H 5 10 6.16238
59H 5 10 7.17095
60O 5 10 20.7586
61H 5.50428 10 20
62H 4.49572 10 20
63O 6.46447 6.46447 -19.2414
64H 6.96875 6.46447 -20
65H 5.96018 6.46447 -20
66O 7.00088 7.00088 -6.66667
67H 6.71661 6.21232 -7.02325
68H 6.21232 6.71661 -6.31008
69O 7.00088 7.00088 6.66667
70H 6.71661 6.21232 6.31008
71H 6.21232 6.71661 7.02325
72O 6.46447 6.46447 20.7586
73H 6.96875 6.46447 20
74H 5.96018 6.46447 20
75O 10 5 -19.2414
76H 10.5043 5 -20
77H 9.49572 5 -20
78O 10 5.7586 -6.66667
79H 10.5043 5 -6.66667
80H 9.49572 5 -6.66667
81O 10 5.7586 6.66667
82H 10.5043 5 6.66667
83H 9.49572 5 6.66667
84O 10 5 20.7586
85H 10.5043 5 20
86H 9.49572 5 20
87O 13.5355 6.46447 -19.2414
88H 14.0398 6.46447 -20
89H 13.0312 6.46447 -20
90O 12.9991 7.00088 -6.66667
91H 13.7877 6.71661 -6.31008
92H 13.2834 6.21232 -7.02325
93O 12.9991 7.00088 6.66667
94H 13.7877 6.71661 7.02325
95H 13.2834 6.21232 6.31008
96O 13.5355 6.46447 20.7586
97H 14.0398 6.46447 20
98H 13.0312 6.46447 20
Note: See TracBrowser for help on using the repository browser.