source: tests/regression/testsuite-domain.at@ 1a0987

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 Candidate_v1.7.0 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 1a0987 was cabb46, checked in by Frederik Heber <heber@…>, 15 years ago

Extended LoadXyz and SaveXyz to any format.

Testchanges:

  • copied all from Simple_configuration/2/pre to ./post.
  • changes to test.conf:

MaxPsiStep (if 0 given, then 3 is set).
MaxMinGapStopStep (if 0 given, then 1 is set).
InitMaxMinGapStopStep (if 0 given, then 1 is set).

  • changes to test.pdb:

segName is tes (from _tes_t.pdb) not non.
Obtaining molecule names from pdb file's segName is not implemented yet.

  • ParserCommonUnitTest::rewriteAnXyzTest(), we don't check for string equality but parse the output stream again and check whether first and second half of all atoms are equal with respect to position and element.
  • all regression test that diff an xyz file now use -I '.*Created by....*'
  • changed regression tests with respect to changed short forms.
  • Property mode set to 100644
File size: 4.3 KB
RevLine 
[8c574b]1AT_BANNER([MoleCuilder - simulation domain])
2# 1. define box setting
3AT_SETUP([Domain - defining simulation domain])
4AT_KEYWORDS([domain])
[192f6e]5AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr])
[8c574b]6AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr])
7AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr])
8AT_CLEANUP
9
10# 2. center atoms in defined domain
11AT_SETUP([Domain - setting and centering in domain])
12AT_KEYWORDS([domain])
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0)
[192f6e]14AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])
[8c574b]15AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr])
16AT_CLEANUP
17
18# 3. center atoms with defined boundary
19AT_SETUP([Domain - centering with defined boundary])
20AT_KEYWORDS([domain])
21AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0)
[192f6e]22AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -c "5, 10, 15"], 0, [stdout], [stderr])
[8c574b]23AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr])
24AT_CLEANUP
25
26# 4. center atoms and adjusting boundary
27AT_SETUP([Domain - centering and setting domain])
28AT_KEYWORDS([domain])
29AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0)
[192f6e]30AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -O], 0, [stdout], [stderr])
[8c574b]31AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr])
32AT_CLEANUP
33
34# 5. scaling box
35AT_SETUP([Domain - scaling box])
36AT_KEYWORDS([domain])
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0)
[cabb46]38AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])
[8c574b]39AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr])
40AT_CLEANUP
41
42# 6. duplicating box
43AT_SETUP([Domain - duplicating box])
44AT_KEYWORDS([domain])
45AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0)
[192f6e]46AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 1"], 0, [stdout], [stderr])
[86cff86]47AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
48AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
49AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[1024cb]50AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0)
[192f6e]51AT_CHECK([../../molecuilder -i test-x.conf -e ${abs_top_srcdir}/src/ -o xyz -d "2, 1, 1"], 0, [stdout], [stderr])
[86cff86]52AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
53AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
54AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[1024cb]55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0)
[192f6e]56AT_CHECK([../../molecuilder -i test-y.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 2, 1"], 0, [stdout], [stderr])
[86cff86]57AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
58AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
59AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[1024cb]60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0)
[192f6e]61AT_CHECK([../../molecuilder -i test-z.conf -e ${abs_top_srcdir}/src/ -o xyz -d "1, 1, 2"], 0, [stdout], [stderr])
[86cff86]62AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
63AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
64AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
[1024cb]65#AT_CHECK([/bin/false], 12, [ignore], [ignore])
[8c574b]66AT_CLEANUP
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