Context Navigation

tensid.data@ 1af2ae

Visit:

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable

Last change on this file since 1af2ae was 2034f3, checked in by Frederik Heber <heber@…>, 14 years ago

Added AtomInfo::charge along with getter and setter.

charge is used by both TremoloParser and XmlParser, hence needs to be exchanged.
Added charge to state info in AtomicInfo.
TESTFIX: regression tests Molecules/Copy, Molecules/CreateMicelle, and Filling/FillVoidWithMolecule's tensid.data file had to be changed due to present Charge info with precision different to the one arising from new AtomInfo::Charge.
removed ParserXmlUnitTest from XFAIL_TESTS.

Property mode set to 100644

File size: 3.2 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 32.397 35.231 26.737 NA 0 0 0 0 1
4	2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

Original Format