source: tests/regression/Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at@ c8b17b

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 c8b17b was 473237, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: PdbParser - CONECTs with full 80 chars were not parsed correctly.

  • this fixes ticket #147.
  • also, we now write full length CONECTs.
  • added regression test to check on this behavior.
  • TESTFIX: Parser/Pdb/with-conects now diffs with '-w' to ignore white spaces errors. CONECT lines need not have full length.
  • TESTFIX: Molecules/BondFile/Fragmentation now diffs with '-w' as well.
  • Property mode set to 100644
File size: 548 bytes
Line 
1### parsing pdb
2
3AT_SETUP([Parser - empty space in CONECTs of pdb])
4AT_KEYWORDS([parser,load,pdb,symbol,element])
5
6AT_CHECK([../../molecuilder -v 2 -i CONECTs_emptyspace.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/CONECTs_emptyspace.pdb], 0, [stdout], [ignore])
7AT_CHECK([fgrep "gets 1 more neighbours" stdout], 0, [ignore], [ignore])
8AT_CHECK([file=CONECTs_emptyspace.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/CONECTs_emptyspace.pdb], 0, [ignore], [ignore])
9
10AT_CLEANUP
Note: See TracBrowser for help on using the repository browser.