source: tests/regression/testsuite-molecules.at@ cb9de4

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
Last change on this file since cb9de4 was cb9de4, checked in by Frederik Heber <heber@…>, 14 years ago

Parameter for rotate-around-self axis is now called 'axis' not 'position' anymore.

  • this is only needed due to multiple tokens not yet possible.

TESTFIX: Molecules/Rotate around self parameter adapted.
  • Property mode set to 100644
File size: 8.9 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)
[e6f9c5]6AT_CHECK([../../molecuilder -i test.conf -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)
[e6f9c5]14AT_CHECK([../../molecuilder -i test.conf -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])
[e6f9c5]16AT_CHECK([../../molecuilder -i test.conf -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)
[e6f9c5]24AT_CHECK([../../molecuilder -i test.conf --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)
[e6f9c5]32AT_CHECK([../../molecuilder -i test.conf --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)
[e6f9c5]39AT_CHECK([../../molecuilder -i test.conf --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)
[e6f9c5]47AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 --select-molecules-atoms -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)
[e6f9c5]50AT_CHECK([../../molecuilder -i test2.conf --select-molecule-by-id 0 --select-molecules-atoms -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
[aacce8]54# 8. Rotate to PAS
[327364]55AT_SETUP([Molecules - Rotate to PAS])
[8c574b]56AT_KEYWORDS([Molecules])
[327364]57AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test-*.xyz .], 0)
[e6f9c5]58AT_CHECK([../../molecuilder -i test-rotated-z90.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
[cabb46]59AT_CHECK([file="test-rotated-z90.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
[e6f9c5]60AT_CHECK([../../molecuilder -i test-rotated-z180.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
[cabb46]61AT_CHECK([file="test-rotated-z180.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
[e6f9c5]62AT_CHECK([../../molecuilder -i test-rotated-z360.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
[cabb46]63AT_CHECK([file="test-rotated-z360.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
[e6f9c5]64AT_CHECK([../../molecuilder -i test-rotated-xYz20.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
[cabb46]65AT_CHECK([file="test-rotated-xYz20.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])
[8c574b]66AT_CLEANUP
67
[31db5b]68# 9. Rotate around origin
69AT_SETUP([Molecules - Rotate around origin])
70AT_KEYWORDS([Molecules])
71AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
[e6f9c5]72AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 90. --position "0,0,1"], 0, [stdout], [stderr])
[cabb46]73AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
[31db5b]74AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
[e6f9c5]75AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 180. --position "0,0,1"], 0, [stdout], [stderr])
[cabb46]76AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
[31db5b]77AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
[e6f9c5]78AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 360. --position "0,0,1"], 0, [stdout], [stderr])
[cabb46]79AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
80AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz], 0, [ignore], [ignore])
[31db5b]81AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0)
[e6f9c5]82AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 20. --position "1,2,1"], 0, [stdout], [stderr])
[cabb46]83AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
[31db5b]84AT_CLEANUP
85
[22c44bf]86# 10. Rotate around self
[31db5b]87AT_SETUP([Molecules - Rotate around self])
88AT_KEYWORDS([Molecules])
89AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
[cb9de4]90AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 90. --axis "0,0,1"], 0, [stdout], [stderr])
[cabb46]91AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
[31db5b]92AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
[cb9de4]93AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 180. --axis "0,0,1"], 0, [stdout], [stderr])
[cabb46]94AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
[31db5b]95AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
[cb9de4]96AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 360. --axis "0,0,1"], 0, [stdout], [stderr])
[cabb46]97AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
98AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz], 0, [ignore], [ignore])
[31db5b]99AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0)
[cb9de4]100AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 20. --axis "1,2,1"], 0, [stdout], [stderr])
[cabb46]101AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
[31db5b]102AT_CLEANUP
103
[1a7fd2]104# 11. copy molecule
105AT_SETUP([Molecules - Copy molecule])
106AT_KEYWORDS([Molecules])
107AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
[e6f9c5]108AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])
[cabb46]109AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
[1a7fd2]110AT_CLEANUP
111
112AT_SETUP([Molecules - Copy molecule with Undo/Redo])
113AT_KEYWORDS([Molecules])
114AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
[e6f9c5]115AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])
[cabb46]116AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz], 0, [ignore], [ignore])
[1a7fd2]117AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0)
[e6f9c5]118AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])
[cabb46]119AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])
[1a7fd2]120AT_CLEANUP
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