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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 2440ce 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: 4.7 KB

Line
1	# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2	# Box 1.419900e+01 0.000000e+00 0.000000e+00 0.000000e+00 1.662160e+01 0.000000e+00 0.000000e+00 0.000000e+00 3.391590e+01
3	1 NA SLES 1 8.853627e+00 1.162165e+01 5.104345e+00 NA 0 0 0 0 1.000000e+00
4	2 S SLES 1 6.808657e+00 8.714731e+00 5.951907e+00 SL 3 4 5 6 1.330000e+00
5	3 OS1 SLES 1 7.677453e+00 9.617749e+00 7.064176e+00 OSL 2 7 0 0 -2.800000e-01
6	4 OS2 SLES 1 5.905478e+00 9.636200e+00 5.294141e+00 O2L 2 0 0 0 -6.500000e-01
7	5 OS3 SLES 1 7.775695e+00 8.209443e+00 5.000013e+00 O2L 2 0 0 0 -6.500000e-01
8	6 OS4 SLES 1 6.057394e+00 7.610656e+00 6.527282e+00 O2L 2 0 0 0 -6.500000e-01
9	7 C2 SLES 1 7.328215e+00 9.202240e+00 8.451869e+00 CC32A 3 8 9 10 -1.100000e-01
10	8 H2A SLES 1 6.217778e+00 9.276347e+00 8.620991e+00 HCA2 7 0 0 0 9.000000e-02
11	9 H2B SLES 1 7.648110e+00 8.133026e+00 8.595750e+00 HCA2 7 0 0 0 9.000000e-02
12	10 C1 SLES 1 8.097618e+00 1.014228e+01 9.495973e+00 CC32A 7 11 12 13 -1.000000e-02
13	11 H1B SLES 1 7.850173e+00 1.121063e+01 9.298026e+00 HCA2 10 0 0 0 9.000000e-02
14	12 H1A SLES 1 9.198976e+00 1.000333e+01 9.391795e+00 HCA2 10 0 0 0 9.000000e-02
15	13 O1 SLES 1 7.846544e+00 1.000345e+01 1.094359e+01 OC30A 10 14 0 0 -3.400000e-01
16	14 C2 SLES 1 7.230751e+00 8.772272e+00 1.137672e+01 CC32A 13 15 16 17 -1.000000e-02
17	15 H2A SLES 1 6.266024e+00 8.799389e+00 1.083319e+01 HCA2 14 0 0 0 9.000000e-02
18	16 H2B SLES 1 7.883686e+00 8.000619e+00 1.091026e+01 HCA2 14 0 0 0 9.000000e-02
19	17 C1 SLES 1 6.974546e+00 8.407466e+00 1.287290e+01 CC32A 14 18 19 20 -1.000000e-02
20	18 H1B SLES 1 5.964417e+00 8.758520e+00 1.317695e+01 HCA2 17 0 0 0 9.000000e-02
21	19 H1A SLES 1 7.019194e+00 7.306573e+00 1.299393e+01 HCA2 17 0 0 0 9.000000e-02
22	20 O1 SLES 1 7.771426e+00 8.942686e+00 1.397804e+01 OC30A 17 21 0 0 -3.400000e-01
23	21 C1 SLES 1 7.887208e+00 8.055478e+00 1.514999e+01 CTL2 20 22 23 24 -1.800000e-01
24	22 H11 SLES 1 7.169259e+00 7.228078e+00 1.500462e+01 HAL2 21 0 0 0 9.000000e-02
25	23 H12 SLES 1 8.916158e+00 7.660240e+00 1.502221e+01 HAL2 21 0 0 0 9.000000e-02
26	24 C2 SLES 1 7.719858e+00 8.653461e+00 1.660279e+01 CTL2 21 25 26 27 -1.800000e-01
27	25 H21 SLES 1 7.483226e+00 9.738278e+00 1.652544e+01 HAL2 24 0 0 0 9.000000e-02
28	26 H22 SLES 1 8.683149e+00 8.551240e+00 1.714887e+01 HAL2 24 0 0 0 9.000000e-02
29	27 C3 SLES 1 6.560249e+00 7.922455e+00 1.743908e+01 CTL2 24 28 29 30 -1.800000e-01
30	28 H31 SLES 1 5.664370e+00 8.581931e+00 1.746702e+01 HAL2 27 0 0 0 9.000000e-02
31	29 H32 SLES 1 6.276373e+00 6.985304e+00 1.692006e+01 HAL2 27 0 0 0 9.000000e-02
32	30 C4 SLES 1 6.991031e+00 7.577356e+00 1.892487e+01 CTL2 27 31 32 33 -1.800000e-01
33	31 H41 SLES 1 6.541147e+00 8.323778e+00 1.961232e+01 HAL2 30 0 0 0 9.000000e-02
34	32 H42 SLES 1 8.096266e+00 7.654511e+00 1.901166e+01 HAL2 30 0 0 0 9.000000e-02
35	33 C5 SLES 1 6.536986e+00 6.115000e+00 1.937223e+01 CTL2 30 34 35 36 -1.800000e-01
36	34 H51 SLES 1 5.738217e+00 5.756913e+00 1.868580e+01 HAL2 33 0 0 0 9.000000e-02
37	35 H52 SLES 1 7.404028e+00 5.421771e+00 1.927942e+01 HAL2 33 0 0 0 9.000000e-02
38	36 C6 SLES 1 5.997685e+00 6.065454e+00 2.085145e+01 CTL2 33 37 38 39 -1.800000e-01
39	37 H61 SLES 1 5.000047e+00 6.557651e+00 2.089059e+01 HAL2 36 0 0 0 9.000000e-02
40	38 H62 SLES 1 5.866663e+00 5.000083e+00 2.115357e+01 HAL2 36 0 0 0 9.000000e-02
41	39 C7 SLES 1 6.952476e+00 6.768144e+00 2.186776e+01 CTL2 36 40 41 42 -1.800000e-01
42	40 H71 SLES 1 6.776809e+00 7.866118e+00 2.183101e+01 HAL2 39 0 0 0 9.000000e-02
43	41 H72 SLES 1 8.007042e+00 6.578714e+00 2.156719e+01 HAL2 39 0 0 0 9.000000e-02
44	42 C8 SLES 1 6.745249e+00 6.273822e+00 2.332112e+01 CTL2 39 43 44 45 -1.800000e-01
45	43 H81 SLES 1 5.654215e+00 6.250729e+00 2.354587e+01 HAL2 42 0 0 0 9.000000e-02
46	44 H82 SLES 1 7.137291e+00 5.235199e+00 2.341159e+01 HAL2 42 0 0 0 9.000000e-02
47	45 C9 SLES 1 7.457071e+00 7.176021e+00 2.436019e+01 CTL2 42 46 47 48 -1.800000e-01
48	46 H91 SLES 1 7.086038e+00 8.220215e+00 2.424913e+01 HAL2 45 0 0 0 9.000000e-02
49	47 H92 SLES 1 8.550726e+00 7.176210e+00 2.415182e+01 HAL2 45 0 0 0 9.000000e-02
50	48 C10 SLES 1 7.220804e+00 6.709220e+00 2.581610e+01 CTL2 45 49 50 51 -1.800000e-01
51	49 H10 SLES 1 6.128307e+00 6.731268e+00 2.603230e+01 HAL2 48 0 0 0 9.000000e-02
52	50 H10 SLES 1 7.571306e+00 5.657593e+00 2.592222e+01 HAL2 48 0 0 0 9.000000e-02
53	51 C11 SLES 1 7.960237e+00 7.596835e+00 2.685212e+01 CTL2 48 52 53 54 -1.800000e-01
54	52 H11 SLES 1 7.601268e+00 8.646180e+00 2.674661e+01 HAL2 51 0 0 0 9.000000e-02
55	53 H11 SLES 1 9.049904e+00 7.585969e+00 2.662095e+01 HAL2 51 0 0 0 9.000000e-02
56	54 C12 SLES 1 7.756551e+00 7.144369e+00 2.832125e+01 CTL3 51 55 56 57 -2.700000e-01
57	55 H12 SLES 1 7.290163e+00 7.960582e+00 2.891591e+01 HAL3 54 0 0 0 9.000000e-02
58	56 H12 SLES 1 8.733594e+00 6.882480e+00 2.878401e+01 HAL3 54 0 0 0 9.000000e-02
59	57 H12 SLES 1 7.094168e+00 6.252401e+00 2.836331e+01 HAL3 54 0 0 0 9.000000e-02

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