source: tests/regression/testsuite-selection.at@ 17c1a8

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 17c1a8 was 17c1a8, checked in by Frederik Heber <heber@…>, 14 years ago

Added regression test for SelectionAction to testsuite.
  • Property mode set to 100644
File size: 2.6 KB
Line 
1AT_BANNER([MoleCuilder - Selections])
2# 1. select all atoms
3AT_SETUP([Selection - All Atoms])
4AT_KEYWORDS([selection])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatoms.xyz], 0)
6AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms -r], 0, [stdout], [stderr])
7AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/post/$file], 0, [ignore], [ignore])
8AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatoms.xyz], 0)
9AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms --undo -r], 0, [stdout], [stderr])
10AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz], 0, [ignore], [ignore])
11AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatoms.xyz], 0)
12AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-all-atoms --undo --redo -r], 0, [stdout], [stderr])
13AT_CHECK([file=allatoms.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/post/$file], 0, [ignore], [ignore])
14AT_CLEANUP
15
16# 2. select all atoms inside cuboid
17AT_SETUP([Selection - BROKEN: All atoms inside cuboid])
18AT_KEYWORDS([selection])
19#AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatomsinsidecuboid.xyz], 0)
20#AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
21#AT_CHECK([file=allatomsinsidecuboid.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/post/$file], 0, [ignore], [ignore])
22#AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatomsinsidecuboid.xyz], 0)
23#AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo -r], 0, [stdout], [stderr])
24#AT_CHECK([file=allatomsinsidecuboid.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz], 0, [ignore], [ignore])
25#AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/pre/box.xyz allatomsinsidecuboid.xyz], 0)
26#AT_CHECK([../../molecuilder -i allatoms.xyz -v 3 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 --undo --redo -r], 0, [stdout], [stderr])
27#AT_CHECK([file=allatomsinsidecuboid.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/1/post/$file], 0, [ignore], [ignore])
28AT_CLEANUP
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