Changeset afa9d8 for tests/regression/Molecules/BondFile/post/test.pdb

Timestamp:

Dec 28, 2011, 3:25:49 PM (13 years ago)

Author:

Frederik Heber <heber@…>

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:

adb5cda

Parents:

59fff1

git-author:

Frederik Heber <heber@…> (12/23/11 11:06:05)

git-committer:

Frederik Heber <heber@…> (12/28/11 15:25:49)

Message:

TESTFIX: Fixed regression tests Molecules/BondFile and Tesselation/BigNonConvex again.

• Molecules/BondFile: replaced result file with new one as the only difference are interchanged ids (and the new ones are more sensible anyway).
• Tesselation/BigNonConvex: same here for the same reason.
• removed XFAILs from both.

File:

• tests/regression/Molecules/BondFile/post/test.pdb (modified) (2 diffs)

tests/regression/Molecules/BondFile/post/test.pdb

@@ -1 @@
-REMARK created by molecuilder on Mon Feb 28 19:31:54 2011, time step 0
+REMARK created by molecuilder on Fri Dec 23 11:21:34 2011, time step 0
 ATOM      1 H01 0tes 01          9.782   2.646   2.646  0.00  0.00           H 0
 ATOM      2 H02 0tes 01          9.782   2.646   4.426  0.00  0.00           H 0
@@ -11 +11 @@
 ATOM     10 C02 0tes 01          8.533   4.159   3.536  0.00  0.00           C 0
 ATOM     11 C03 0tes 01          7.284   3.275   3.536  0.00  0.00           C 0
-CONECT    1    9
-CONECT    2    9
-CONECT    3    9
-CONECT    4   10
-CONECT    5   10
-CONECT    6   11
-CONECT    7   11
-CONECT    8   11
-CONECT    9   10    1    2    3
-CONECT   10    9   11    4    5
-CONECT   11   10    6    7    8
+CONECT    1    2    4    5    6                                                 
+CONECT    2    1    3    7    8                                                 
+CONECT    3    2    9   10   11                                                 
+CONECT    4    1                                                                
+CONECT    5    1                                                                
+CONECT    6    1                                                                
+CONECT    7    2                                                                
+CONECT    8    2                                                                
+CONECT    9    3                                                                
+CONECT   10    3                                                                
+CONECT   11    3                                                                
 END