source: tests/regression/Atoms/Add/testsuite-atoms-add.at@ f10b0c

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 f10b0c was f10b0c, checked in by Frederik Heber <heber@…>, 13 years ago

disastrously big and ugly commit

  • using new Parameter<T> classes:
    • Actions
    • Queries (all UIs)
  • TODO:
    • actions crash cause Value is unset
    • no query<BoxVector>
  • Property mode set to 100644
File size: 2.5 KB
Line 
1### add atom
2
3AT_SETUP([Atoms - adding atom])
4AT_KEYWORDS([atoms add-atom])
5AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])
6AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
7AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
8AT_CHECK([file=test.in; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
9AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
10AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
11AT_CLEANUP
12
13
14AT_SETUP([Atoms - adding atom with Undo])
15AT_KEYWORDS([atoms add-atom undo])
16
17AT_CHECK([../../molecuilder -i empty.conf -o pcp -a 1 --domain-position "10., 10., 10." --undo], 0, [ignore], [ignore])
18AT_CHECK([file=empty.conf; diff $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/empty.conf], 0, [ignore], [ignore])
19
20AT_CLEANUP
21
22
23AT_SETUP([Atoms - adding atom with Redo])
24AT_KEYWORDS([atoms add-atom redo])
25
26AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz tremolo pdb -a 1 --domain-position "10., 10., 10." --undo --redo], 0, [ignore], [ignore])
27AT_CHECK([file=test.conf; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.conf], 0, [ignore], [ignore])
28AT_CHECK([file=test.data; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.data], 0, [ignore], [ignore])
29AT_CHECK([file=test.in; diff -I '#.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.in], 0, [ignore], [ignore])
30AT_CHECK([file=test.pdb; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.pdb], 0, [ignore], [ignore])
31AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Add/post/test.xyz], 0, [ignore], [ignore])
32
33AT_CLEANUP
34
35
36AT_SETUP([Atoms - adding outside boundary fails])
37AT_KEYWORDS([atoms boundary add-atom])
38AT_XFAIL_IF([/bin/true])
39
40AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz tremolo pdb --set-boundary-conditions "Ignore,Ignore,Ignore" -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])
41
42AT_CLEANUP
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