source: tests/regression/testsuite-molecules.at@ 1d9b7d2

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 1d9b7d2 was 5b5c4d, checked in by Frederik Heber <heber@…>, 15 years ago

TESTFIX: Molecules/* all needed replacement of option --molecule-by-id by action --select-molecule-by-id in front of.

  • MapOfActions: removed molecule-by-id and molecule-by-name
  • MapOfActions: Added selection menu and all four selections, changed descriptions of submenus
  • BUGFIX: MoleculeSaveBondsAction::createDialog() - missing return statement.
  • Property mode set to 100644
File size: 4.0 KB
RevLine 
[8c574b]1AT_BANNER([MoleCuilder - Molecules])
2# 1. Bonds from file
3AT_SETUP([Molecules - Bonds from file])
4AT_KEYWORDS([Molecules])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0)
[5b5c4d]6AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 4 --select-molecule-by-id 0 -A test.dbond], 0, [stdout], [stderr])
[8c574b]7AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore])
8AT_CLEANUP
9
10# 2. Storing adjacency info
11AT_SETUP([Molecules - Storing bond info])
12AT_KEYWORDS([Molecules])
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .], 0)
[5b5c4d]14AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])
[8c574b]15AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
[5b5c4d]16AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -v 1 --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])
[8c574b]17AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore])
18AT_CLEANUP
19
20# 3. Storing temperature
21AT_SETUP([Molecules - Storing temperature])
22AT_KEYWORDS([Molecules])
23AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .], 0)
[5b5c4d]24AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -S test.ekin], 0, [stdout], [stderr])
[8c574b]25AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file], 0, [ignore], [ignore])
26AT_CLEANUP
27
28# 4. linear interpolation
29AT_SETUP([Molecules - BROKEN: Linear interpolation])
30AT_KEYWORDS([Molecules])
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .], 0)
[5b5c4d]32AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -L teststep --start-step 0 --end-step 1 --id-mapping 1], 0, [stdout], [stderr])
[8c574b]33AT_CLEANUP
34
35# 5. Verlet force integration
36AT_SETUP([Molecules - BROKEN: Verlet force integration])
37AT_KEYWORDS([Molecules])
38AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .], 0)
[5b5c4d]39AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -P test.forces], 0, [stdout], [stderr])
[8c574b]40#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore])
41AT_CLEANUP
42
43# 6. Translation
44AT_SETUP([Molecules - Translation])
45AT_KEYWORDS([Molecules])
46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0)
[5b5c4d]47AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
[8c574b]48AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
[b540f3]49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0)
[5b5c4d]50AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
[b540f3]51AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore])
[8c574b]52AT_CLEANUP
53
54# 7. Periodic translation
55AT_SETUP([Molecules - Periodic translation])
56AT_KEYWORDS([Molecules])
57AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .], 0)
[5b5c4d]58AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -t "12., 12., 12." --periodic 1], 0, [stdout], [stderr])
[8c574b]59AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore])
60AT_CLEANUP
61
[aacce8]62# 8. Rotate to PAS
[8c574b]63AT_SETUP([Molecules - BROKEN: Rotate to PAS])
64AT_KEYWORDS([Molecules])
65AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test.* .], 0)
[5b5c4d]66AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m 0], 0, [stdout], [stderr])
[8c574b]67#AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
68AT_CLEANUP
69
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