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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.

added ShapeSurfaceFillerPreparator for preparing the filler.
added new SurfaceRandomInserter for randomly translating filled-in molecule on shape's surface (no rotational randomness as RandomInserter cannot be forced to the alignment axis).
TESTFIX: renamed Filling regression folder SphericalSurface -> FillSurface.
TESTS: added FillSurface filling regression tests for every present shape, we let everywhere and nowhere fail hard in performCall(), as this works also with disable-debug.

Property mode set to 100644

File size: 3.3 KB

Line
1	# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2	# Box 20 0 0 0 20 0 0 0 20
3	1 NA SLES 1 8.57749 6.18185 23.6484 NA 0 0 0 0 1
4	2 S SLES 1 6.82995 9.13426 22.3915 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 7.59547 8.0028 21.4213 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 5.84317 8.40868 23.1643 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 7.84967 9.66664 23.2709 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 6.18974 10.2179 21.6633 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 7.28013 8.2549 19.987 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 6.16671 8.27034 19.822 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 7.70512 9.25609 19.6985 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 7.94351 7.10644 19.0888 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 7.59106 6.10629 19.4313 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 9.05397 7.14679 19.1805 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 7.69752 7.06775 17.6342 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 7.2059 8.28268 17.0302 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 6.2472 8.42857 17.5654 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 7.93654 9.04181 17.3897 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 6.97723 8.46041 15.4961 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 5.93475 8.17418 15.2366 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 7.13174 9.52372 15.2239 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 7.70832 7.69954 14.4815 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 7.90467 8.39941 13.1987 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 7.27479 9.30707 13.2228 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 8.96908 8.70282 13.2777 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 7.66768 7.62565 11.8417 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 7.32349 6.59147 12.0671 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 8.6325 7.55355 11.2935 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 6.58179 8.34671 10.904 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 5.62383 7.78341 10.9615 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 6.39746 9.37058 11.286 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 7.03468 8.43723 9.38776 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 6.50704 7.65185 8.80732 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 8.12588 8.2378 9.32029 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 6.72718 9.86165 8.73873 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 5.97341 10.3901 9.36322 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 7.6603 10.4701 8.7406 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 6.18521 9.75966 7.26317 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 5.1428 9.36986 7.28565 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 6.1601 10.7806 6.8153 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 7.05715 8.83021 6.36088 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 6.772 7.77129 6.54832 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 8.12753 8.95224 6.6397 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 6.89057 9.13653 4.85159 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 5.80586 9.23806 4.61813 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 7.38463 10.1077 4.62071 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 7.50052 8.03185 3.95272 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 7.02693 7.05591 4.20491 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 8.59002 7.95035 4.1668 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 7.30225 8.31363 2.44452 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 6.2116 8.37202 2.22578 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 7.75619 9.29965 2.19604 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 7.94116 7.22096 1.54684 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 7.47902 6.23795 1.79433 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 9.02797 7.15391 1.78194 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 7.77377 7.4835 0.0277604 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 7.22332 6.6439 -0.451223 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 8.76894 7.57887 -0.459958 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 7.20436 8.42318 -0.14226 HAL3 54 0 0 0 0.09

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