source: tests/regression/Atoms/RemoveInsideSphere/post/test-sphere.xyz-sorted@ 2700983

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 2700983 was d445e4, checked in by Frederik Heber <heber@…>, 14 years ago

Changed regression testsuite structure of Atoms.

  • All atom-related stuff from Simple_configuration has been moved over to new subfolder Atoms.
  • Property mode set to 100644
File size: 3.3 KB
RevLine 
[1cc87e]1C 7.28359 3.27519 3.53589
2C 8.53279 4.15859 3.53589
3C 9.78209 3.27519 3.53589
[35b698]4H 0.758602 2.85714 2.85714
[1cc87e]5H 0.758602 2.85714 3.86571
[35b698]6H 0.758602 2.85714 5.71429
7H 0.758602 5.71429 2.85714
[1cc87e]8H 0.758602 5.71429 3.86571
9H 10.672 3.90454 3.53589
10H 12.1872 0 0
11H 12.1872 0 1.00857
12H 12.1872 0 2.85714
13H 12.1872 0 3.86571
14H 12.1872 0 5.71429
15H 12.1872 0 6.72285
16H 12.1872 2.85714 0
17H 12.1872 2.85714 1.00857
18H 12.1872 2.85714 5.71429
19H 12.1872 2.85714 6.72285
20H 12.1872 5.71429 0
21H 12.1872 5.71429 1.00857
22H 12.1872 5.71429 2.85714
23H 12.1872 5.71429 3.86571
24H 12.1872 5.71429 5.71429
25H 12.1872 5.71429 6.72285
[35b698]26H 3.61574 0 0
[1cc87e]27H 3.61574 0 1.00857
[35b698]28H 3.61574 0 2.85714
[1cc87e]29H 3.61574 0 3.86571
[35b698]30H 3.61574 0 5.71429
[1cc87e]31H 3.61574 0 6.72285
[35b698]32H 3.61574 2.85714 0
[1cc87e]33H 3.61574 2.85714 1.00857
[35b698]34H 3.61574 2.85714 2.85714
[1cc87e]35H 3.61574 2.85714 3.86571
[35b698]36H 3.61574 2.85714 5.71429
[1cc87e]37H 3.61574 2.85714 6.72285
[35b698]38H 3.61574 2.85714 8.57143
39H 3.61574 5.71429 0
[1cc87e]40H 3.61574 5.71429 1.00857
[35b698]41H 3.61574 5.71429 2.85714
[1cc87e]42H 3.61574 5.71429 3.86571
[35b698]43H 3.61574 5.71429 5.71429
[1cc87e]44H 3.61574 5.71429 6.72285
[35b698]45H 3.61574 5.71429 8.57143
46H 3.61574 8.57143 1.00857
47H 3.61574 8.57143 2.85714
[1cc87e]48H 3.61574 8.57143 3.86571
[35b698]49H 3.61574 8.57143 5.71429
[1cc87e]50H 6.39363 3.90454 3.53589
[35b698]51H 6.47289 0 0
[1cc87e]52H 6.47289 0 1.00857
[35b698]53H 6.47289 0 2.85714
[1cc87e]54H 6.47289 0 3.86571
[35b698]55H 6.47289 0 5.71429
[1cc87e]56H 6.47289 0 6.72285
[35b698]57H 6.47289 0 8.57143
[1cc87e]58H 6.47289 0 9.58
[35b698]59H 6.47289 2.85714 0
60H 6.47289 2.85714 6.72285
61H 6.47289 2.85714 8.57143
[1cc87e]62H 6.47289 2.85714 9.58
[35b698]63H 6.47289 5.71429 0
[1cc87e]64H 6.47289 5.71429 1.00857
[35b698]65H 6.47289 5.71429 5.71429
[1cc87e]66H 6.47289 5.71429 6.72285
[35b698]67H 6.47289 5.71429 8.57143
[1cc87e]68H 6.47289 5.71429 9.58
[35b698]69H 6.47289 8.57143 0
[1cc87e]70H 6.47289 8.57143 1.00857
[35b698]71H 6.47289 8.57143 2.85714
[1cc87e]72H 6.47289 8.57143 3.86571
[35b698]73H 6.47289 8.57143 5.71429
[1cc87e]74H 6.47289 8.57143 6.72285
75H 7.28359 2.64589 2.64589
76H 7.28359 2.64589 4.42589
77H 8.53279 4.78789 2.64589
78H 8.53279 4.78789 4.42589
[35b698]79H 9.33003 0 0
[1cc87e]80H 9.33003 0 1.00857
[35b698]81H 9.33003 0 2.85714
[1cc87e]82H 9.33003 0 3.86571
[35b698]83H 9.33003 0 5.71429
[1cc87e]84H 9.33003 0 6.72285
[35b698]85H 9.33003 0 8.57143
86H 9.33003 2.85714 0
87H 9.33003 2.85714 6.72285
88H 9.33003 2.85714 8.57143
[1cc87e]89H 9.33003 2.85714 9.58
[35b698]90H 9.33003 5.71429 0
91H 9.33003 5.71429 6.72285
92H 9.33003 5.71429 8.57143
[1cc87e]93H 9.33003 5.71429 9.58
[35b698]94H 9.33003 8.57143 0
[1cc87e]95H 9.33003 8.57143 1.00857
[35b698]96H 9.33003 8.57143 2.85714
[1cc87e]97H 9.33003 8.57143 3.86571
[35b698]98H 9.33003 8.57143 5.71429
[1cc87e]99H 9.33003 8.57143 6.72285
100H 9.78209 2.64589 2.64589
101H 9.78209 2.64589 4.42589
102O 11.4286 0 0.504284
103O 11.4286 0 3.36143
104O 11.4286 0 6.21857
105O 11.4286 2.85714 0.504284
106O 11.4286 2.85714 6.21857
107O 11.4286 2.85714 9.07571
108O 11.4286 5.71429 0.504284
109O 11.4286 5.71429 6.21857
110O 11.4286 8.57143 3.36143
[35b698]111O 2.85714 0 0.504284
112O 2.85714 0 3.36143
113O 2.85714 0 6.21857
114O 2.85714 2.85714 0.504284
115O 2.85714 2.85714 3.36143
116O 2.85714 2.85714 6.21857
117O 2.85714 5.71429 0.504284
118O 2.85714 5.71429 3.36143
119O 2.85714 5.71429 6.21857
120O 2.85714 8.57143 3.36143
121O 5.71429 0 0.504284
122O 5.71429 0 3.36143
123O 5.71429 0 6.21857
124O 5.71429 0 9.07571
125O 5.71429 2.85714 0.504284
126O 5.71429 2.85714 6.21857
127O 5.71429 2.85714 9.07571
128O 5.71429 5.71429 0.504284
129O 5.71429 5.71429 6.21857
130O 5.71429 5.71429 9.07571
131O 5.71429 8.57143 0.504284
132O 5.71429 8.57143 3.36143
133O 5.71429 8.57143 6.21857
134O 8.57143 0 0.504284
135O 8.57143 0 3.36143
136O 8.57143 0 6.21857
137O 8.57143 0 9.07571
138O 8.57143 2.85714 0.504284
139O 8.57143 2.85714 9.07571
140O 8.57143 5.71429 0.504284
141O 8.57143 5.71429 9.07571
142O 8.57143 8.57143 0.504284
143O 8.57143 8.57143 3.36143
144O 8.57143 8.57143 6.21857
Note: See TracBrowser for help on using the repository browser.