Changeset 23b0c2 for tests/regression/Filling/FillVoidWithMolecule

Timestamp:

Apr 27, 2011, 8:59:00 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:

caeeb8

Parents:

61749d1

Message:

Restructured test*.at files: 3-step-rule.

• three-step rule: setup, test, cleanup is now each separated by empty line.
• test file name is (most of the time) placed into variable $file.

Location:

tests/regression/Filling/FillVoidWithMolecule

Files:

• post/empty.xyz (deleted)
• post/propane.xyz (added)
• testsuite-fill-void-with-molecule.at (modified) (3 diffs)

tests/regression/Filling/FillVoidWithMolecule/testsuite-fill-void-with-molecule.at

@@ -3 +3 @@
 AT_SETUP([Filling - filling void space in box])
 AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -10 +12 @@
 H       0.758602 0.     -0.504284 
 ]])
-AT_CHECK([../../molecuilder -i test.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
 
 AT_SETUP([Filling - filling void space in box with Undo])
 AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
+
+file=empty.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -23 +29 @@
 H       0.758602 0.     -0.504284 
 ]])
-AT_CHECK([../../molecuilder -i empty.conf  -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
-AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*reated by molecuilder.*' empty.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/propane.xyz], 0, [ignore], [ignore])
+
 AT_CLEANUP
+
+
+AT_SETUP([Filling - filling void space in box with Redo])
+AT_KEYWORDS([filling])
+AT_XFAIL_IF([/bin/true])
+
+file=test.conf
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf $file], 0)
+AT_DATA([water.xyz], [[3
+ # test configuration, created by molecuilder test suite
+O       0.      0.      0.
+H       0.758602 0.     0.504284 
+H       0.758602 0.     -0.504284 
+]])
+AT_CHECK([../../molecuilder -i $file -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1"  --distance-to-molecule "1.5" --DoRotate 0 --undo --redo], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*reated by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/test.xyz], 0, [ignore], [ignore])
+
+AT_CLEANUP
+
 
 AT_SETUP([Filling - filling void space besides tenside micelle in box])
 AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/*.data .], 0)
-AT_CHECK([../../molecuilder -i tensid.data  -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
+
+file=tensid.data
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/tensid.data $file], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/water.data .], 0)
+AT_CHECK([chmod u+w $file], 0)
+AT_CHECK([../../molecuilder -i $file -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --distance-to-molecule "2.1" --DoRotate 0], 0, [stdout], [stderr])
+AT_CHECK([diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/tensid.data], 0, [ignore], [ignore])
+
 AT_CLEANUP