Changeset 08e6c8 for tests/regression/Filling/FillVoidWithMolecule

Timestamp:

Feb 4, 2011, 7:00:02 PM (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:

7811bf

Parents:

8a957e

git-author:

Frederik Heber <heber@…> (02/02/11 12:41:45)

git-committer:

Frederik Heber <heber@…> (02/04/11 19:00:02)

Message:

Changed regression testsuite structure of Filling.

• all numbered test cases now have meaningful names.
• TESTFIX: Suspend in water is now marked to expectedly fail instead of as BROKEN.

Location:

tests/regression/Filling/FillVoidWithMolecule

Files:

• post/empty.xyz (moved) (moved from tests/regression/Filling/3/post/empty.xyz )
• post/tensid.data (moved) (moved from tests/regression/Filling/3/post/tensid.data )
• post/test.conf (moved) (moved from tests/regression/Filling/3/post/test.conf )
• post/test.xyz (moved) (moved from tests/regression/Filling/3/post/test.xyz )
• pre/tensid.data (moved) (moved from tests/regression/Filling/3/pre/tensid.data )
• pre/test.conf (moved) (moved from tests/regression/Filling/1/pre/test.conf )
• pre/water.data (moved) (moved from tests/regression/Filling/3/pre/water.data )
• testsuite-fill-void-with-molecule.at (moved) (moved from tests/regression/Filling/testsuite-fill-void-with-molecule.at ) (3 diffs)

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

@@ -1 @@
-### 3. filling box
+### filling box
 
 AT_SETUP([Filling - filling void space in box])
 AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -11 +11 @@
 ]])
 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/3/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 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/3/pre/test.conf .], 0)
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/pre/test.conf .], 0)
 AT_DATA([water.xyz], [[3
  # test configuration, created by molecuilder test suite
@@ -24 +24 @@
 ]])
 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/3/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 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/3/pre/*.data .], 0)
+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/3/post/$file], 0, [ignore], [ignore])
+AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillVoidWithMolecule/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP