Changeset 7a51be for tests

Timestamp:

Feb 11, 2011, 9:37:26 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:

f649de

Parents:

170ba6

Message:

new function FormatParserStorage::get to obtain specialized FormatParser instance.

• used in FillVoidWithMoleculeAction and FillWithMoleculeAction.
• both Actions also now use MoleculeByOrder descriptor to obtain last molecule.
• FillBoxWithMolecule() now returns void.
• implemented FillVoidWithMoleculeAction::performUndo().
• TEST: Filling/FillWithMolecule - added undo test.
• TESTFIX: Filling/FillVoidWithMolecule - due to loading of filler molecule with parser, water.data had to be adapted in its ATOMDATA line to match test.data. Otherwise, resulting file will have non-matching ATOMDATA although being otherwise consistent. (This is a workaround to ticket #141).

Location:

tests/regression/Filling

Files:

• FillVoidWithMolecule/pre/water.data (modified) (1 diff)
• FillWithMolecule/post/empty.xyz (added)
• FillWithMolecule/testsuite-fill-with-molecule.at (modified) (1 diff)

tests/regression/Filling/FillVoidWithMolecule/pre/water.data

@@ -1 @@
-# ATOMDATA              Charge  F       GroupMeasureTypeNo      GrpTypeNo       Id      Type    chainID charge  extType imprData        name    neighbors       occupancy       resName resSeq  segID   stress  tempFactor      torsion u       x
-        0       0       0       0       1       O       0       0       -       -       -       0       -          1    0       0       0       -       0       0       0       0       0       0       
-        0       0       0       0       2       H       0       0       -       -       -       0       -          1    0       0       0       -       0       0       0       0.758602        0       0.504284        
-        0       0       0       0       3       H       0       0       -       -       -       0       -          1    0       0       0       -       0       0       0       0.758602        0       -0.504284       
+# ATOMDATA      Id      name    resName chainID x=3     Type    neighbors=4     charge
+1       -       -       0       0.      0.      0.      O       2       3       0       0       0
+2       -       -       0       0.758602        0.      0.504284        H       1       0       0       0       0
+3       -       -       0       0.758602        0.      -0.504284       H       1       0       0       0       0

tests/regression/Filling/FillWithMolecule/testsuite-fill-with-molecule.at

@@ -13 +13 @@
 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/$file], 0, [ignore], [ignore])
 AT_CLEANUP
+
+AT_SETUP([Filling - filling box around molecule's surface with Undo])
+AT_KEYWORDS([filling])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/pre/test.conf .], 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 empty.conf  -o xyz -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --distance-to-molecule "2.1" --DoRotate 0 --undo], 0, [stdout], [stderr])
+AT_CHECK([file=empty.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/FillWithMolecule/post/$file], 0, [ignore], [ignore])
+AT_CLEANUP