Changeset d6f886 for tests/regression/Filling

Timestamp:

Feb 3, 2011, 9:51:18 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:

9df680

Parents:

66fd49

git-author:

Frederik Heber <heber@…> (01/10/11 10:55:48)

git-committer:

Frederik Heber <heber@…> (02/03/11 09:51:18)

Message:

changed stupid --lengths parameter of fill...-with-molecule into three distinct ones.

• in this Vector length three distinct things had been mixed, with --distance it made sense, with lengths this's been just nonsense.
• new parameters are --distance-to-molecule --random-atom-displacement and --random-molecule-displacement and all default to zero.
• moved files into regression/Filling and three files, one for each test case according to new scheme.

TESTFIXES:

• Filling/1-3: lengths mostly replaced by --distance-to-molecule

Location:

tests/regression/Filling

Files:

• testsuite-fill-void-with-molecule.at (moved) (moved from tests/regression/testsuite-filling.at ) (4 diffs)
• testsuite-fill-with-molecule.at (added)
• testsuite-filling.at (added)
• testsuite-suspend-in-water.at (added)

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

@@ -1 @@
-AT_BANNER([MoleCuilder - Filling in molecules])
-# 1. filling box
-AT_SETUP([Filling - filling box around molecule's surface])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/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 test.conf  -v 3 -F water.xyz --MaxDistance -1 --distances "3.1, 3.1, 3.1"  --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
-AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
+### 3. filling box
 
-# 2. suspend in water with certain density
-AT_SETUP([Filling - BROKEN: suspend in water])
-AT_KEYWORDS([filling])
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0)
-AT_CHECK([../../molecuilder -i test.conf  -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])
-#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore])
-AT_CLEANUP
-
-# 3. filling box
 AT_SETUP([Filling - filling void space in box])
 AT_KEYWORDS([filling])
@@ -32 +10 @@
 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"  --lengths "1.5, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
+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_CLEANUP
@@ -45 +23 @@
 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"  --lengths "1.5, 0., 0." --DoRotate 0 --undo], 0, [stdout], [stderr])
+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_CLEANUP
@@ -52 +30 @@
 AT_KEYWORDS([filling])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/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"  --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])
+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_CLEANUP