source: tests/regression/Molecules/BondFile/testsuite-molecules-tremolo-dbond-file.at@ 718542

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 718542 was 718542, checked in by Frederik Heber <heber@…>, 13 years ago

Filled action's token as keyword in each test.

  • also all keywords are now lower case.
  • undo and redo are listed as keywords as well if applicable.
  • FIX: Removed check for present molecules from SelectionActions. When none can be selected, this must not yield in failure of the Action but is perfectly acceptable.
  • Property mode set to 100644
File size: 1.8 KB
RevLine 
[e69c87]1### Bonds from file
2
3AT_SETUP([Molecules - TREMOLO dbond file])
[718542]4AT_KEYWORDS([molecules,bond-file])
[e69c87]5
6file=silica.pov1.0000.pdb
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
9AT_CHECK([chmod u+w $file], 0)
10AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1], 0, [stdout], [stderr])
11AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [1
12], [ignore])
13
14AT_CLEANUP
15
16
17AT_SETUP([Molecules - TREMOLO dbond file with Undo])
18AT_XFAIL_IF([/bin/true])
[718542]19AT_KEYWORDS([molecules,bond-file,undo])
[e69c87]20
21file=silica.pov1.0000.pdb
22AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
23AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
24AT_CHECK([chmod u+w $file], 0)
25AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo], 0, [stdout], [stderr])
26AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [1
27], [ignore])
28
29AT_CLEANUP
30
31
32AT_SETUP([Molecules - TREMOLO dbond file with Redo])
33AT_XFAIL_IF([/bin/true])
[718542]34AT_KEYWORDS([molecules,bond-file,redo])
[e69c87]35
36file=silica.pov1.0000.pdb
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.pov1.0000.pdb $file], 0)
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/BondFile/pre/silica.dbond.0000 .], 0)
39AT_CHECK([chmod u+w $file], 0)
40AT_CHECK([../../molecuilder -i $file -v 4 --select-molecule-by-id 0 -A silica.dbond.0000 --skiplines 2 --offset 1 --undo --redo], 0, [stdout], [stderr])
41AT_CHECK([fgrep -c "CONECT 7153 6098 5949 5922" $file], 0, [1
42], [ignore])
43
44AT_CLEANUP
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