source: tests/regression/Molecules/Copy/pre/tensid.data@ acd638

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 acd638 was acd638, checked in by Frederik Heber <heber@…>, 14 years ago

BUGFIX: copied atoms were not correctly stored with respect to Type, reported by Daniel Dueck.

  • TremoloParser::saveLine() Father-check has been missing so far.
  • TEST: Molecules/Copy - added test for copying from tremolo config.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1# ATOMDATA Id name resName chainID x=3 Type neighbors=4 charge
21 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1.000000e+00
32 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.330000e+00
43 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -2.800000e-01
54 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -6.500000e-01
65 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -6.500000e-01
76 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -6.500000e-01
87 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -1.100000e-01
98 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 9.000000e-02
109 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 9.000000e-02
1110 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -1.000000e-02
1211 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 9.000000e-02
1312 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 9.000000e-02
1413 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -3.400000e-01
1514 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -1.000000e-02
1615 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 9.000000e-02
1716 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 9.000000e-02
1817 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -1.000000e-02
1918 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 9.000000e-02
2019 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 9.000000e-02
2120 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -3.400000e-01
2221 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -1.800000e-01
2322 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 9.000000e-02
2423 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 9.000000e-02
2524 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -1.800000e-01
2625 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 9.000000e-02
2726 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 9.000000e-02
2827 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -1.800000e-01
2928 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 9.000000e-02
3029 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 9.000000e-02
3130 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -1.800000e-01
3231 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 9.000000e-02
3332 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 9.000000e-02
3433 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -1.800000e-01
3534 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 9.000000e-02
3635 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 9.000000e-02
3736 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -1.800000e-01
3837 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 9.000000e-02
3938 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 9.000000e-02
4039 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -1.800000e-01
4140 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 9.000000e-02
4241 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 9.000000e-02
4342 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -1.800000e-01
4443 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 9.000000e-02
4544 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 9.000000e-02
4645 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -1.800000e-01
4746 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 9.000000e-02
4847 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 9.000000e-02
4948 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -1.800000e-01
5049 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 9.000000e-02
5150 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 9.000000e-02
5251 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -1.800000e-01
5352 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 9.000000e-02
5453 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 9.000000e-02
5554 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -2.700000e-01
5655 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 9.000000e-02
5756 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 9.000000e-02
5857 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 9.000000e-02
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