Changeset 473237 for tests/regression/Parser

Timestamp:

Oct 6, 2011, 7:11:55 AM (14 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:

8b8a5b

Parents:

8990879

git-author:

Frederik Heber <heber@…> (04/30/11 13:10:10)

git-committer:

Frederik Heber <heber@…> (10/06/11 07:11:55)

Message:

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.

Location:

tests/regression/Parser

Files:

• Pdb/post/CONECTs_emptyspace.pdb (added)
• Pdb/pre/CONECTs_emptyspace.pdb (added)
• Pdb/testsuite-parser-pdb-CONECTs_empty_space.at (added)
• Pdb/testsuite-parser-pdb-with-conects.at (modified) (3 diffs)
• testsuite-parser.at (modified) (1 diff)

tests/regression/Parser/Pdb/testsuite-parser-pdb-with-conects.at

@@ -5 +5 @@
 
 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -15 +15 @@
 
 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/empty.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP
@@ -25 +25 @@
 
 AT_CHECK([../../molecuilder -i test_conect.pdb -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/test_conect.pdb --undo --redo], 0, [ignore], [ignore])
-AT_CHECK([file=test_conect.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
+AT_CHECK([file=test_conect.pdb; diff -w -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/test_conect.pdb], 0, [ignore], [ignore])
 
 AT_CLEANUP

tests/regression/Parser/testsuite-parser.at

@@ -24 +24 @@
 m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
 m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
+# bugfix checks
 m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
+m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
 
 # parsing tremolo