source: tests/regression/Tesselation/BigNonConvex/post/NonConvexEnvelope.dat@ 6f2bc7

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 Candidate_v1.7.0 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 6f2bc7 was 560bbe, checked in by Frederik Heber <heber@…>, 14 years ago

AtomicInfo now also (re)stores ParticleInfo::Nr, molecule has own IdPool.

  • molecule now also has an internal IdPool to be able to hand out unique ids, according to uniqueId policy.
  • new functions: molecule::changeAtomNr(), molecule::setAtomName()
  • molecule::erase() and ::insert() release and set the id (and the name).
  • molecule::setAtomName() uses getNr() with id increased by one.
  • AtomicInfo stores and sets ParticleInfo::Nr.
  • atom::changeNr() is similar to changeId() only for the molecule.
  • molecule::AddAtom() does not set the name anymore, is done by ::insert().
  • simplified molecule::doCountAtoms() a lot, no more naming of atoms.
  • SPEEDUP: This speeds up the GUI already a lot.
  • TESTFIX: changed regression test Tesselation/BigNonConvex due to different ordering of node ids (due to above), surface is still the same (checked).
  • Property mode set to 100644
File size: 2.1 KB
RevLine 
[ebcade]1TITLE = "3D CONVEX SHELL"
2VARIABLES = "X" "Y" "Z" "U"
[482373]3ZONE T="test", N=44, E=86, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
[560bbe]46.9077 1.1106 0.1214 -6.99715
[bdb143]50.3612 -3.628 1.323 6.00416
60.4884 -3.5983 -0.4521 11.8428
71.4985 -2.5112 0.5308 6.07951
8-1.9534 -3.5752 0.5362 -4.26914
9-1.1883 -0.199 1.5176 14.2992
10-0.7165 -1.6046 2.5129 6.2134
111.7627 -1.4479 -0.8349 7.15053
12-1.003 -1.3584 -2.8848 32.043
130.0217 -2.6629 -2.2008 16.8009
14-2.8885 -1.5706 1.7543 -1.77076
15-2.0579 -3.6765 -1.7622 -7.05319
16-2.9259 -2.1146 -1.7672 33.6663
171.0353 0.1785 2.542 48.8869
181.6325 -1.3323 1.8306 1.44108
190.7271 1.177 0.3594 27.9872
201.3374 -0.2942 -2.961 13.6459
210.6036 1.0859 -2.1126 98.521
22-3.2034 -0.5041 -1.0881 8.44805
23-5.1809 -1.8679 0.9687 -6.07448
24-4.6025 -2.4721 -0.6025 -6.52057
25-4.3385 -3.4329 0.8725 -4.12716
263.191 1.3217 -2.8354 -10.5968
27-4.0905 0.6312 1.6028 21.8745
282.8131 1.4776 2.5103 -0.774194
293.9137 2.2936 1.3739 -2.51806
302.159 2.5738 1.2698 151.494
313.6606 -0.4593 2.1396 2.60004
323.2007 -1.4419 0.7311 2.29272
33-3.3002 2.3589 0.0094 461.065
34-4.377 1.6962 -1.2433 43.4649
355.2593 1.4547 -1.7445 -6.26082
364.6863 2.7674 -0.6775 -8.55931
375.746 -0.9031 1.204 -1.29544
385.1212 -0.8867 -0.4582 31.5177
39-5.2641 2.8314 1.4476 21.5516
405.2727 1.6068 1.2828 -2.57271
41-6.2394 4.6427 0.0632 -9.24392
42-4.4738 4.5591 -0.1458 62.5211
43-5.5506 3.8964 -1.3985 -10.3613
44-6.7081 0.9923 0.6224 -7.08885
45-7.5442 2.5597 0.5118 -11.4252
46-6.8554 1.8134 -0.9499 3.80444
477.1391 2.0447 0.0264 -7.88713
[ebcade]48
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