source: tests/regression/Filling/FillVoidWithMolecule/post/tensid.data@ 8fc1a6

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 8fc1a6 was b97a60, checked in by Frederik Heber <heber@…>, 13 years ago

Modified IdPool implementation to give either unique or continuous ids.

  • added two class uniqueId and continuousId that get the id type via a template and contain a getNextId_impl(). Also, contains typedef is is_IdPool_trait:
    • uniqueId always return a greater id.
    • continuousId implements the old way.
  • IdPool is now based on two templates, the second is the template that is inherited and its contained function used in getNextId().
  • for atoms the id is the sole identifier for which we can guarantee uniqueness. For molecules uniqueness does not make sense.
  • updated World's documentation on its id pools.
  • TESTFIX: Filling/FillVoidWithMolecule - both changed because the order of the ids has changed. In one case the bonding id flipped, in the other one atom changed places in .xyz file. (Actually, it's surprising that this is the only glitch occuring due to the changing of the id policy).
  • Property mode set to 100644
File size: 119.5 KB
Line 
1# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
21 NA SLES 1 17.397 20.231 11.737 Na 0 0 0 0 1.000000e+00
32 S SLES 1 16.282 18.88 14.208 S 3 4 5 6 1.330000e+00
43 OS1 SLES 1 15.788 18.072 13.08 O 2 7 0 0 -2.800000e-01
54 OS2 SLES 1 15.674 20.071 13.658 O 2 0 0 0 -6.500000e-01
65 OS3 SLES 1 17.652 18.652 13.81 O 2 0 0 0 -6.500000e-01
76 OS4 SLES 1 15.761 18.284 15.406 O 2 0 0 0 -6.500000e-01
87 C2 SLES 1 15.018 16.938 13.128 C 3 8 9 10 -1.100000e-01
98 H2A SLES 1 14.033 17.147 13.623 H 7 0 0 0 9.000000e-02
109 H2B SLES 1 15.55 16.115 13.675 H 7 0 0 0 9.000000e-02
1110 C1 SLES 1 14.84 16.605 11.631 C 7 11 12 13 -1.000000e-02
1211 H1B SLES 1 14.337 17.448 11.09 H 10 0 0 0 9.000000e-02
1312 H1A SLES 1 15.828 16.408 11.147 H 10 0 0 0 9.000000e-02
1413 O1 SLES 1 14.087 15.49 11.279 O 10 14 0 0 -3.400000e-01
1514 C2 SLES 1 13.503 14.727 12.319 C 13 15 16 17 -1.000000e-02
1615 H2A SLES 1 12.804 15.366 12.931 H 14 0 0 0 9.000000e-02
1716 H2B SLES 1 14.281 14.306 12.998 H 14 0 0 0 9.000000e-02
1817 C1 SLES 1 12.786 13.897 11.193 C 14 18 19 20 -1.000000e-02
1918 H1B SLES 1 11.806 14.197 11.587 H 17 0 0 0 9.000000e-02
2019 H1A SLES 1 13.461 13.076 11.632 H 17 0 0 0 9.000000e-02
2120 O1 SLES 1 12.309 12.793 10.468 O 17 21 0 0 -3.400000e-01
2221 C1 SLES 1 11.479 11.857 11.141 C 20 22 23 24 -1.800000e-01
2322 H11 SLES 1 10.639 12.291 11.752 H 21 0 0 0 9.000000e-02
2423 H12 SLES 1 12.089 11.219 11.829 H 21 0 0 0 9.000000e-02
2524 C2 SLES 1 10.959 11.079 9.933 C 21 25 26 27 -1.800000e-01
2625 H21 SLES 1 10.299 11.683 9.265 H 24 0 0 0 9.000000e-02
2726 H22 SLES 1 11.775 10.623 9.321 H 24 0 0 0 9.000000e-02
2827 C3 SLES 1 10.166 10 10.552 C 24 28 29 30 -1.800000e-01
2928 H31 SLES 1 9.374 10.53 11.148 H 27 0 0 0 9.000000e-02
3029 H32 SLES 1 10.893 9.446 11.208 H 27 0 0 0 9.000000e-02
3130 C4 SLES 1 9.47 8.973 9.719 C 27 31 32 33 -1.800000e-01
3231 H41 SLES 1 8.721 9.443 9.035 H 30 0 0 0 9.000000e-02
3332 H42 SLES 1 10.193 8.397 9.095 H 30 0 0 0 9.000000e-02
3433 C5 SLES 1 8.845 8.159 10.86 C 30 34 35 36 -1.800000e-01
3534 H51 SLES 1 8.187 8.811 11.494 H 33 0 0 0 9.000000e-02
3635 H52 SLES 1 9.641 7.777 11.552 H 33 0 0 0 9.000000e-02
3736 C6 SLES 1 8.033 6.996 10.484 C 33 37 38 39 -1.800000e-01
3837 H61 SLES 1 7.025 7.151 10.956 H 36 0 0 0 9.000000e-02
3938 H62 SLES 1 8.483 6.114 11.014 H 36 0 0 0 9.000000e-02
4039 C7 SLES 1 7.888 6.707 8.985 C 36 40 41 42 -1.800000e-01
4140 H71 SLES 1 7.373 7.516 8.415 H 39 0 0 0 9.000000e-02
4241 H72 SLES 1 8.849 6.466 8.474 H 39 0 0 0 9.000000e-02
4342 C8 SLES 1 7.025 5.5 9.062 C 39 43 44 45 -1.800000e-01
4443 H81 SLES 1 6.09 5.813 9.606 H 42 0 0 0 9.000000e-02
4544 H82 SLES 1 7.598 4.741 9.667 H 42 0 0 0 9.000000e-02
4645 C9 SLES 1 6.583 4.808 7.82 C 42 46 47 48 -1.800000e-01
4746 H91 SLES 1 5.987 5.501 7.185 H 45 0 0 0 9.000000e-02
4847 H92 SLES 1 7.466 4.449 7.245 H 45 0 0 0 9.000000e-02
4948 C10 SLES 1 5.753 3.675 8.42 C 45 49 50 51 -1.800000e-01
5049 H10 SLES 1 4.924 4.1 9.048 H 48 0 0 0 9.000000e-02
5150 H10 SLES 1 6.392 3.056 9.107 H 48 0 0 0 9.000000e-02
5251 C11 SLES 1 5.134 2.748 7.425 C 48 52 53 54 -1.800000e-01
5352 H11 SLES 1 4.484 3.362 6.759 H 51 0 0 0 9.000000e-02
5453 H11 SLES 1 5.961 2.312 6.818 H 51 0 0 0 9.000000e-02
5554 C12 SLES 1 4.337 1.67 8.165 C 51 55 56 57 -2.700000e-01
5655 H12 SLES 1 3.268 1.727 7.882 H 54 0 0 0 9.000000e-02
5756 H12 SLES 1 4.755 0.669 7.942 H 54 0 0 0 9.000000e-02
5857 H12 SLES 1 4.381 1.794 9.275 H 54 0 0 0 9.000000e-02
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