Changeset 35b698 for tests/regression/Domain
- Timestamp:
- Jun 23, 2010, 3:52:50 PM (15 years ago)
- Branches:
- 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
- Children:
- d0fbec
- Parents:
- dc0d21
- git-author:
- Frederik Heber <heber@…> (06/23/10 15:20:35)
- git-committer:
- Frederik Heber <heber@…> (06/23/10 15:52:50)
- Location:
- tests/regression/Domain/6/post
- Files:
-
- 4 edited
Legend:
- Unmodified
- Added
- Removed
-
TabularUnified tests/regression/Domain/6/post/test-x.conf.xyz ¶
rdc0d21 r35b698 1 1 22 2 2 Created by molecuilder on Mon May 31 19:07:16 2010 3 H 9.78209 2.64589 2.64589 4 C 27.2836 3.27519 3.53589 5 C 28.5328 4.15859 3.53589 6 C 29.7821 3.27519 3.53589 7 H 27.2836 2.64589 4.42589 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 27.2836 2.64589 2.64589 12 H 26.3936 3.90454 3.53589 13 H 28.5328 4.78789 4.42589 14 H 28.5328 4.78789 2.64589 15 H 30.672 3.90454 3.53589 16 H 29.7821 2.64589 4.42589 17 H 29.7821 2.64589 2.64589 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 3 H 9.78209 2.64589 2.64589 4 C 27.2836 3.27519 3.53589 5 C 28.5328 4.15859 3.53589 6 C 29.7821 3.27519 3.53589 7 H 27.2836 2.64589 4.42589 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 27.2836 2.64589 2.64589 12 H 26.3936 3.90454 3.53589 13 H 28.5328 4.78789 4.42589 14 H 28.5328 4.78789 2.64589 15 H 30.672 3.90454 3.53589 16 H 29.7821 2.64589 4.42589 17 H 29.7821 2.64589 2.64589 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 -
TabularUnified tests/regression/Domain/6/post/test-y.conf.xyz ¶
rdc0d21 r35b698 1 1 22 2 2 Created by molecuilder on Mon May 31 19:07:16 2010 3 H 9.78209 2.64589 2.64589 4 C 7.28359 23.2752 3.53589 5 C 8.53279 24.1586 3.53589 6 C 9.78209 23.2752 3.53589 7 H 7.28359 22.6459 4.42589 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 7.28359 22.6459 2.64589 12 H 6.39363 23.9045 3.53589 13 H 8.53279 24.7879 4.42589 14 H 8.53279 24.7879 2.64589 15 H 10.672 23.9045 3.53589 16 H 9.78209 22.6459 4.42589 17 H 9.78209 22.6459 2.64589 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 3 H 9.78209 2.64589 2.64589 4 C 7.28359 23.2752 3.53589 5 C 8.53279 24.1586 3.53589 6 C 9.78209 23.2752 3.53589 7 H 7.28359 22.6459 4.42589 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 7.28359 22.6459 2.64589 12 H 6.39363 23.9045 3.53589 13 H 8.53279 24.7879 4.42589 14 H 8.53279 24.7879 2.64589 15 H 10.672 23.9045 3.53589 16 H 9.78209 22.6459 4.42589 17 H 9.78209 22.6459 2.64589 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 -
TabularUnified tests/regression/Domain/6/post/test-z.conf.xyz ¶
rdc0d21 r35b698 1 1 22 2 2 Created by molecuilder on Mon May 31 19:07:16 2010 3 H 9.78209 2.64589 2.64589 4 C 7.28359 3.27519 23.5359 5 C 8.53279 4.15859 23.5359 6 C 9.78209 3.27519 23.5359 7 H 7.28359 2.64589 24.4259 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 7.28359 2.64589 22.6459 12 H 6.39363 3.90454 23.5359 13 H 8.53279 4.78789 24.4259 14 H 8.53279 4.78789 22.6459 15 H 10.672 3.90454 23.5359 16 H 9.78209 2.64589 24.4259 17 H 9.78209 2.64589 22.6459 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 3 H 9.78209 2.64589 2.64589 4 C 7.28359 3.27519 23.5359 5 C 8.53279 4.15859 23.5359 6 C 9.78209 3.27519 23.5359 7 H 7.28359 2.64589 24.4259 8 H 9.78209 2.64589 4.42589 9 H 10.672 3.90454 3.53589 10 H 8.53279 4.78789 2.64589 11 H 7.28359 2.64589 22.6459 12 H 6.39363 3.90454 23.5359 13 H 8.53279 4.78789 24.4259 14 H 8.53279 4.78789 22.6459 15 H 10.672 3.90454 23.5359 16 H 9.78209 2.64589 24.4259 17 H 9.78209 2.64589 22.6459 18 H 8.53279 4.78789 4.42589 19 H 6.39363 3.90454 3.53589 20 H 7.28359 2.64589 2.64589 21 H 7.28359 2.64589 4.42589 22 C 9.78209 3.27519 3.53589 23 C 8.53279 4.15859 3.53589 24 C 7.28359 3.27519 3.53589 -
TabularUnified tests/regression/Domain/6/post/test.conf.xyz ¶
rdc0d21 r35b698 1 1 11 2 2 Created by molecuilder on Mon May 31 19:21:12 2010 3 H 9.78209 2.64589 2.64589 4 H 9.78209 2.64589 4.42589 5 H 10.672 3.90454 3.53589 6 H 8.53279 4.78789 2.64589 7 H 8.53279 4.78789 4.42589 8 H 6.39363 3.90454 3.53589 9 H 7.28359 2.64589 2.64589 10 H 7.28359 2.64589 4.42589 11 C 9.78209 3.27519 3.53589 12 C 8.53279 4.15859 3.53589 13 C 7.28359 3.27519 3.53589 3 H 9.78209 2.64589 2.64589 4 H 9.78209 2.64589 4.42589 5 H 10.672 3.90454 3.53589 6 H 8.53279 4.78789 2.64589 7 H 8.53279 4.78789 4.42589 8 H 6.39363 3.90454 3.53589 9 H 7.28359 2.64589 2.64589 10 H 7.28359 2.64589 4.42589 11 C 9.78209 3.27519 3.53589 12 C 8.53279 4.15859 3.53589 13 C 7.28359 3.27519 3.53589
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