Changeset 001f8a for tests/regression
- Timestamp:
- Dec 5, 2010, 12:21:03 AM (14 years ago)
- 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:
- fd19ff
- Parents:
- f03705 (diff), cabb46 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - Location:
- tests/regression
- Files:
-
- 2 added
- 6 edited
-
Simple_configuration/2/post/test.conf (modified) (3 diffs)
-
Simple_configuration/2/post/test.pdb (modified) (1 diff)
-
Simple_configuration/2/pre/test.conf (added)
-
Simple_configuration/2/pre/test.pdb (added)
-
Simple_configuration/2/pre/test.xyz (modified) (1 diff)
-
testsuite-domain.at (modified) (1 diff)
-
testsuite-molecules.at (modified) (5 diffs)
-
testsuite-simple_configuration.at (modified) (5 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Simple_configuration/2/post/test.conf
rf03705 r001f8a 28 28 OutSrcStep 5 # Output "restart" data every ..th step 29 29 TargetTemp 0.000950045 # Target temperature 30 MaxPsiStep 0# number of Minimisation steps per state (0 - default)30 MaxPsiStep 3 # number of Minimisation steps per state (0 - default) 31 31 EpsWannier 1e-07 # tolerance value for spread minimisation of orbitals 32 32 … … 36 36 RelEpsKineticE 1e-05 # relative change in kinetic energy 37 37 MaxMinStopStep 1 # check every ..th steps 38 MaxMinGapStopStep 0# check every ..th steps38 MaxMinGapStopStep 1 # check every ..th steps 39 39 40 40 # Values specifying when to stop for INIT, otherwise same as above … … 43 43 InitRelEpsKineticE 0.0001 # relative change in kinetic energy 44 44 InitMaxMinStopStep 1 # check every ..th steps 45 InitMaxMinGapStopStep 0# check every ..th steps45 InitMaxMinGapStopStep 1 # check every ..th steps 46 46 47 47 BoxLength # (Length of a unit cell) -
tests/regression/Simple_configuration/2/post/test.pdb
rf03705 r001f8a 1 1 REMARK created by molecuilder on Fri Aug 27 12:18:33 2010 2 ATOM 1 H01 nonb 0 10.0 10.0 10.0 1.0 1.0 0 H 02 ATOM 1 H01 tes b 0 10.0 10.0 10.0 1.0 1.0 0 H 0 3 3 END -
tests/regression/Simple_configuration/2/pre/test.xyz
rf03705 r001f8a 1 1 1 2 # test configuration, created by molecuilder test suite 3 H 10 . 10. 10.2 Created by molecuilder on Tue Oct 6 18:34:23 2009 3 H 10 10 10 -
tests/regression/testsuite-domain.at
rf03705 r001f8a 36 36 AT_KEYWORDS([domain]) 37 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/pre/test.conf .], 0) 38 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ - s"0.5, 1., 0.9"], 0, [stdout], [stderr])38 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr]) 39 39 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/5/post/test.conf], 0, [stdout], [stderr]) 40 40 AT_CLEANUP -
tests/regression/testsuite-molecules.at
rf03705 r001f8a 57 57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test-*.xyz .], 0) 58 58 AT_CHECK([../../molecuilder -i test-rotated-z90.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 59 AT_CHECK([file="test-rotated-z90.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])59 AT_CHECK([file="test-rotated-z90.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 60 60 AT_CHECK([../../molecuilder -i test-rotated-z180.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 61 AT_CHECK([file="test-rotated-z180.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])61 AT_CHECK([file="test-rotated-z180.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 62 62 AT_CHECK([../../molecuilder -i test-rotated-z360.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 63 AT_CHECK([file="test-rotated-z360.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])63 AT_CHECK([file="test-rotated-z360.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 64 64 AT_CHECK([../../molecuilder -i test-rotated-xYz20.xyz -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 65 AT_CHECK([file="test-rotated-xYz20.xyz"; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore])65 AT_CHECK([file="test-rotated-xYz20.xyz"; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/post/$file], 0, [ignore], [ignore]) 66 66 AT_CLEANUP 67 67 … … 71 71 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0) 72 72 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 90. --position "0,0,1"], 0, [stdout], [stderr]) 73 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z90.xyz], 0, [ignore], [ignore])73 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 74 74 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0) 75 75 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 180. --position "0,0,1"], 0, [stdout], [stderr]) 76 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z180.xyz], 0, [ignore], [ignore])76 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 77 77 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0) 78 78 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 360. --position "0,0,1"], 0, [stdout], [stderr]) 79 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z360.xyz], 0, [ignore], [ignore])80 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz], 0, [ignore], [ignore])79 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 80 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz], 0, [ignore], [ignore]) 81 81 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0) 82 82 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-atoms --rotate-origin 20. --position "1,2,1"], 0, [stdout], [stderr]) 83 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])83 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 84 84 AT_CLEANUP 85 85 … … 89 89 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0) 90 90 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 90. --position "0,0,1"], 0, [stdout], [stderr]) 91 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z90.xyz], 0, [ignore], [ignore])91 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z90.xyz], 0, [ignore], [ignore]) 92 92 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0) 93 93 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 180. --position "0,0,1"], 0, [stdout], [stderr]) 94 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z180.xyz], 0, [ignore], [ignore])94 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z180.xyz], 0, [ignore], [ignore]) 95 95 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0) 96 96 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 360. --position "0,0,1"], 0, [stdout], [stderr]) 97 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z360.xyz], 0, [ignore], [ignore])98 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz], 0, [ignore], [ignore])97 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-z360.xyz], 0, [ignore], [ignore]) 98 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz], 0, [ignore], [ignore]) 99 99 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0) 100 100 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-all-molecules --rotate-self 20. --position "1,2,1"], 0, [stdout], [stderr]) 101 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])101 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore]) 102 102 AT_CLEANUP 103 103 … … 107 107 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0) 108 108 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr]) 109 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])109 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore]) 110 110 AT_CLEANUP 111 111 … … 114 114 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0) 115 115 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 116 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz], 0, [ignore], [ignore])116 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz], 0, [ignore], [ignore]) 117 117 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0) 118 118 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/ --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr]) 119 AT_CHECK([diff test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore])119 AT_CHECK([diff -I '.*Created by molecuilder.*' test-copy.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/post/test-copy.xyz], 0, [ignore], [ignore]) 120 120 AT_CLEANUP -
tests/regression/testsuite-simple_configuration.at
rf03705 r001f8a 10 10 AT_CLEANUP 11 11 12 # 2. parsing an xyz 13 AT_SETUP([Simple configuration - parsing xyz file]) 14 AT_KEYWORDS([configuration]) 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz parsertest.xyz], 0) 16 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o mpqc pcp pdb xyz -p parsertest.xyz], 0, [ignore], [ignore]) 17 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # molecule nr 0 18 ], [ignore]) 12 # 2. parsing and storing an xyz 13 AT_SETUP([Simple configuration - loading conf file]) 14 AT_KEYWORDS([configuration]) 15 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf], 0, [ignore], [ignore]) 19 16 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 17 AT_CLEANUP 18 AT_SETUP([Simple configuration - not implemented: loading mpqc file]) 19 AT_KEYWORDS([configuration]) 20 #AT_CHECK([../../molecuilder -i test.in -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore]) 21 # not working with NDEBUG it's 139, without its 132 22 AT_CLEANUP 23 AT_SETUP([Simple configuration - storing mpqc from loaded xyz file]) 24 AT_KEYWORDS([configuration]) 25 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore]) 20 26 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 27 AT_CLEANUP 28 AT_SETUP([Simple configuration - loading mpqc file]) 29 AT_KEYWORDS([configuration]) 30 #AT_CHECK([../../molecuilder -i test.in -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore]) 31 # not working with NDEBUG it's 139, without its 132 32 AT_CLEANUP 33 AT_SETUP([Simple configuration - loading pdb file]) 34 AT_KEYWORDS([configuration]) 35 AT_CHECK([../../molecuilder -i test.pdb -e ${abs_top_srcdir}/src/ -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb], 0, [ignore], [ignore]) 36 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 37 AT_CLEANUP 38 AT_SETUP([Simple configuration - loading xyz file]) 39 AT_KEYWORDS([configuration]) 40 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore]) 21 41 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([file=test.pdb; diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 42 AT_CLEANUP 43 AT_SETUP([Simple configuration - saving conf file]) 44 AT_KEYWORDS([configuration]) 45 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf -s store.conf], 0, [ignore], [ignore]) 46 AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.conf], 0, [ignore], [ignore]) 47 AT_CLEANUP 48 AT_SETUP([Simple configuration - saving mpqc (from parsed xyz) file]) 49 AT_KEYWORDS([configuration]) 50 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz -s store.in], 0, [ignore], [ignore]) 51 AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.in], 0, [ignore], [ignore]) 52 AT_CLEANUP 53 AT_SETUP([Simple configuration - saving pdb file]) 54 AT_KEYWORDS([configuration]) 55 AT_CHECK([../../molecuilder -i test.pdb -e ${abs_top_srcdir}/src/ -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb -s store.pdb], 0, [ignore], [ignore]) 56 AT_CHECK([diff -I '.*created by molecuilder.*' store.pdb ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.pdb], 0, [ignore], [ignore]) 57 AT_CLEANUP 58 AT_SETUP([Simple configuration - saving xyz file]) 59 AT_KEYWORDS([configuration]) 60 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz -s store.xyz], 0, [ignore], [ignore]) 61 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.xyz], 0, [ignore], [ignore]) 23 62 AT_CLEANUP 24 63 … … 47 86 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 48 87 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore]) 49 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])88 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore]) 50 89 AT_CLEANUP 51 90 AT_SETUP([Simple configuration - Changing element with Undo/Redo]) … … 53 92 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 54 93 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 55 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore])94 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/$file], 0, [ignore], [ignore]) 56 95 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 57 96 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/ --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore]) 58 AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])97 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore]) 59 98 AT_CLEANUP 60 99 … … 172 211 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0) 173 212 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr]) 174 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])213 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore]) 175 214 AT_CLEANUP 176 215 AT_SETUP([Simple configuration - Translation with Undo/Redo]) … … 178 217 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0) 179 218 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr]) 180 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore])219 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz], 0, [ignore], [ignore]) 181 220 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/pre/test.xyz .], 0) 182 221 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr]) 183 AT_CHECK([diff test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore])184 AT_CLEANUP 222 AT_CHECK([diff -I '.*Created by molecuilder.*' test.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/9/post/test-shifted.xyz], 0, [ignore], [ignore]) 223 AT_CLEANUP
Note:
See TracChangeset
for help on using the changeset viewer.
