- Timestamp:
- Jun 16, 2010, 12:24:21 PM (15 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:
- 492279
- Parents:
- f8e486 (diff), 980dd6 (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
- Files:
-
- 15 deleted
- 9 edited
-
Tesselations/defs.in (modified) (1 diff)
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regression/Analysis/3/post/bin_output.csv (modified) (1 diff)
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regression/Fragmentation/3/pre/BondFragment0.conf (deleted)
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regression/Fragmentation/3/pre/BondFragment0.conf.xyz (deleted)
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regression/Fragmentation/3/pre/BondFragment1.conf (deleted)
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regression/Fragmentation/3/pre/BondFragment1.conf.xyz (deleted)
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regression/Fragmentation/3/pre/BondFragment2.conf (deleted)
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regression/Fragmentation/3/pre/BondFragment2.conf.xyz (deleted)
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regression/Fragmentation/3/pre/BondFragment3.conf (deleted)
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regression/Fragmentation/3/pre/BondFragment3.conf.xyz (deleted)
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regression/Fragmentation/3/pre/BondFragment4.conf (deleted)
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regression/Fragmentation/3/pre/BondFragment4.conf.xyz (deleted)
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regression/Fragmentation/3/pre/BondFragmentAdjacency.dat (deleted)
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regression/Fragmentation/3/pre/BondFragmentForces-Factors.dat (deleted)
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regression/Fragmentation/3/pre/BondFragmentKeySets.dat (deleted)
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regression/Fragmentation/3/pre/BondFragmentOrderAtSite.dat (deleted)
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regression/Fragmentation/3/pre/BondFragmentTE-Factors.dat (deleted)
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regression/testsuite-analysis.at (modified) (5 diffs)
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regression/testsuite-filling.at (modified) (1 diff)
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regression/testsuite-fragmentation.at (modified) (2 diffs)
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regression/testsuite-molecules.at (modified) (7 diffs)
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regression/testsuite-simple_configuration.at (modified) (5 diffs)
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regression/testsuite-standard_options.at (modified) (1 diff)
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regression/testsuite-tesselation.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
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tests/Tesselations/defs.in
rf8e486 re6317b 54 54 #echo "Current dir is `pwd`, calling $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS $FILENAME." 55 55 if [ -e $mol.dbond ]; then 56 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond -N $RADIUS$FILENAME 2>stderr >stdout || exitcode=$?56 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -A $mol.dbond -N 0 --sphere-radius $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$? 57 57 else 58 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N $RADIUS$FILENAME 2>stderr >stdout || exitcode=$?58 $MOLECUILDER $mol.conf -e $exec_prefix -p ../$mol.xyz -N 0 --sphere-radius $RADIUS --nonconvex-file $FILENAME 2>stderr >stdout || exitcode=$? 59 59 fi 60 60 #echo "Molecuilder done with exitcode $exitcode." -
tests/regression/Analysis/3/post/bin_output.csv
rf8e486 re6317b 5 5 1.5 0 6 6 2 0 7 2.5 08 3 09 3.5 010 4 011 4.5 012 5 313 5.5 214 6 37 2.5 1 8 3 1 9 3.5 6 10 4 7 11 4.5 10 12 5 8 13 5.5 13 14 6 5 15 15 6.5 6 16 7 217 7.5 518 8 419 8.5 520 9 921 9.5 922 10 523 10.5 724 11 125 11.5 116 7 4 17 7.5 1 18 8 0 19 8.5 0 20 9 0 21 9.5 0 22 10 0 23 10.5 0 24 11 0 25 11.5 0 26 26 12 0 27 27 12.5 0 -
tests/regression/testsuite-analysis.at
rf8e486 re6317b 4 4 AT_KEYWORDS([analysis]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/pre/test.conf .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output.csv bin_output.csv 020], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep "Begin of PairCorrelation" stdout], 0, [ignore], [ignore]) 8 8 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/1/post/$file], 0, [ignore], [ignore]) … … 14 14 AT_KEYWORDS([analysis]) 15 15 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/pre/test.conf .], 0) 16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-5.csv bin_output-5.csv 05], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr]) 17 17 #AT_CHECK([file=output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 18 18 AT_CHECK([file=bin_output-5.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 19 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-10.csv bin_output-10.csv 510], 0, [stdout], [stderr])19 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr]) 20 20 #AT_CHECK([file=output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 21 21 AT_CHECK([file=bin_output-10.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 22 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E 1 8 output-20.csv bin_output-20.csv 1020], 0, [stdout], [stderr])22 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C E --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr]) 23 23 #AT_CHECK([file=output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) 24 24 AT_CHECK([file=bin_output-20.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/2/post/$file], 0, [ignore], [ignore]) … … 29 29 AT_KEYWORDS([analysis]) 30 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/pre/test.conf .], 0) 31 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -C P 1 10. 10. 10. output.csv bin_output.csv 020], 0, [stdout], [stderr])31 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 7 -C P --elements 1 --position 10. 10. 10. --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr]) 32 32 AT_CHECK([fgrep "Begin of CorrelationToPoint" stdout], 0, [ignore], [ignore]) 33 33 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/3/post/$file], 0, [ignore], [ignore]) … … 39 39 AT_KEYWORDS([analysis]) 40 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/pre/test.conf .], 0) 41 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S 1 output.csv bin_output.csv 1. 0 20], 0, [stdout], [stderr])41 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -I -C S --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 208], 0, [stdout], [stderr]) 42 42 AT_CHECK([fgrep "Begin of CorrelationToSurface" stdout], 0, [ignore], [ignore]) 43 43 #AT_CHECK([file=output.csv; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/4/post/$file], 0, [ignore], [ignore]) … … 45 45 AT_CLEANUP 46 46 47 # 4. principal axis system48 AT_SETUP([Analysis - principal axis system])49 AT_KEYWORDS([analysis])50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0)51 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr])52 AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore])53 AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore])54 AT_CHECK([fgrep "eigenvalue = 28.9359," stdout], 0, [ignore], [ignore])55 AT_CLEANUP47 # 5. principal axis system 48 #AT_SETUP([Analysis - principal axis system]) 49 #AT_KEYWORDS([analysis]) 50 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0) 51 #AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -m 0], 0, [stdout], [stderr]) 52 #AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore]) 53 #AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore]) 54 #AT_CHECK([fgrep "eigenvalue = 28.9359," stdout], 0, [ignore], [ignore]) 55 #AT_CLEANUP -
tests/regression/testsuite-filling.at
rf8e486 re6317b 10 10 H 0.758602 0. -0.504284 11 11 ]]) 12 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz 3.1 3.1 3.1 2.1 0. 0.0], 0, [stdout], [stderr])12 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 3 -F water.xyz --MaxDistance -1 --distances 3.1 3.1 3.1 --lengths 2.1 0. 0. --DoRotate 0], 0, [stdout], [stderr]) 13 13 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/1/post/$file], 0, [ignore], [ignore]) 14 14 AT_CLEANUP -
tests/regression/testsuite-fragmentation.at
rf8e486 re6317b 12 12 AT_SETUP([Fragmentation - Fragmentation]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ - f 1.552], 0, [ignore], [ignore])14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f 0 --distance 1.55 --order 2], 0, [ignore], [ignore]) 15 15 AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5 16 16 ], [ignore]) … … 18 18 19 19 # 3. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite) 20 AT_SETUP([Fragmentation - Fragmentation is at MaxOrder]) 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/* .], 0) 22 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 0, [ignore], [ignore]) 23 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -f 1.55 2], 2, [ignore], [ignore]) 20 # NOTE: Result code of 2 is not returned if "-v 1" is missing, then sequence of atoms is changed all the time and Adjacency files never match. 21 AT_SETUP([Fragmentation - BROKEN: Fragmentation is at MaxOrder]) 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/test.conf .], 0) 23 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f 0 --distance 1.55 --order 2], 0, [ignore], [ignore]) 24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f 0 --distance 1.55 --order 2], [ignore], [ignore], [ignore]) 24 25 AT_CLEANUP -
tests/regression/testsuite-molecules.at
rf8e486 re6317b 4 4 AT_KEYWORDS([Molecules]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/1/pre/test.* .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond ], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 4 -A test.dbond --molecule-by-id 0], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep "Looking for atoms 2 and 9." stdout], 0, [ignore], [ignore]) 8 8 AT_CLEANUP … … 12 12 AT_KEYWORDS([Molecules]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond ], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -j test.dbond --molecule-by-id 0], 0, [stdout], [stderr]) 15 15 AT_CHECK([file=test.dbond; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj ], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -J test.adj --molecule-by-id 0], 0, [stdout], [stderr]) 17 17 AT_CHECK([file=test.adj; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/2/post/$file], 0, [ignore], [ignore]) 18 18 AT_CLEANUP … … 22 22 AT_KEYWORDS([Molecules]) 23 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/pre/test.conf .], 0) 24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -S test.ekin ], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -S test.ekin --molecule-by-id 0], 0, [stdout], [stderr]) 25 25 AT_CHECK([file=test.ekin; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/3/post/$file], 0, [ignore], [ignore]) 26 26 AT_CLEANUP … … 30 30 AT_KEYWORDS([Molecules]) 31 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/4/pre/test.conf .], 0) 32 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -L 0 1 teststep1], 0, [stdout], [stderr])32 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -L teststep --start-step 0 --end-step 1 --molecule-by-id 0 --id-mapping 1], 0, [stdout], [stderr]) 33 33 AT_CLEANUP 34 34 … … 37 37 AT_KEYWORDS([Molecules]) 38 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/pre/test.* .], 0) 39 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -P test.forces ], 134, [stdout], [stderr])39 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -P test.forces --molecule-by-id 0], 134, [stdout], [stderr]) 40 40 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/5/post/$file], 0, [ignore], [ignore]) 41 41 AT_CLEANUP … … 45 45 AT_KEYWORDS([Molecules]) 46 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test.* .], 0) 47 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 1. 1. 1. ], 0, [stdout], [stderr])47 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 1. 1. 1. --molecule-by-id 0 --periodic 0], 0, [stdout], [stderr]) 48 48 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore]) 49 49 AT_CLEANUP … … 53 53 AT_KEYWORDS([Molecules]) 54 54 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/pre/test.* .], 0) 55 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ - T 12. 12. 12.], 0, [stdout], [stderr])55 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t 12. 12. 12. --molecule-by-id 0 --periodic 1], 0, [stdout], [stderr]) 56 56 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/7/post/$file], 0, [ignore], [ignore]) 57 57 AT_CLEANUP 58 58 59 # 8. Periodic translation59 # 8. Rotate to PAS 60 60 AT_SETUP([Molecules - BROKEN: Rotate to PAS]) 61 61 AT_KEYWORDS([Molecules]) -
tests/regression/testsuite-simple_configuration.at
rf8e486 re6317b 25 25 AT_SETUP([Simple configuration - adding atom]) 26 26 AT_KEYWORDS([configuration]) 27 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 10. 10. 10.], 0, [ignore], [ignore])27 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 --position 10. 10. 10.], 0, [ignore], [ignore]) 28 28 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 29 29 AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) … … 35 35 AT_KEYWORDS([configuration]) 36 36 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0) 37 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 6], 0, [ignore], [ignore])37 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 --element 6], 0, [ignore], [ignore]) 38 38 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore]) 39 39 AT_CLEANUP … … 53 53 AT_KEYWORDS([configuration]) 54 54 AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 55 AT_CHECK([fgrep -c "Not enough or invalid" stderr], 0, [155 AT_CHECK([fgrep -c "Not enough" stderr], 0, [1 56 56 ], [ignore]) 57 57 AT_CLEANUP … … 62 62 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0) 63 63 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr]) 64 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])64 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 65 65 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 66 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])66 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 67 67 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 68 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])68 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 69 69 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 255, [ignore], [stderr]) 70 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])70 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 71 71 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 255, [ignore], [stderr]) 72 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])72 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 73 73 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 255, [ignore], [stderr]) 74 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])74 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 75 75 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 255, [ignore], [stderr]) 76 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])76 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 77 77 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 255, [ignore], [stderr]) 78 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])78 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 79 79 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 255, [ignore], [stderr]) 80 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])80 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 81 81 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 255, [ignore], [stderr]) 82 AT_CHECK([fgrep -c "CRITICAL: Not enough or invalid" stderr], 0, [ignore], [ignore])82 AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore]) 83 83 AT_CLEANUP 84 84 … … 87 87 AT_KEYWORDS([configuration]) 88 88 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0) 89 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 7. 283585982 3.275186040 3.535886037 7.], 0, [stdout], [stderr])89 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 7. --position 7.283585982 3.275186040 3.535886037], 0, [stdout], [stderr]) 90 90 AT_CHECK([sort -n test.conf.xyz | grep -v "Created by" >test.conf.xyz-sorted], 0, [ignore], [ignore]) 91 91 AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz-sorted], 0, [ignore], [ignore]) -
tests/regression/testsuite-standard_options.at
rf8e486 re6317b 51 51 AT_SETUP([Standard Options - fast trajectories]) 52 52 AT_KEYWORDS([options]) 53 AT_CHECK([../../molecuilder test.conf -n ], 0, [stdout], [stderr])53 AT_CHECK([../../molecuilder test.conf -n 1], 0, [stdout], [stderr]) 54 54 AT_CHECK([fgrep "I won't parse trajectories" stdout], 0, [ignore], [ignore]) 55 55 AT_CLEANUP -
tests/regression/testsuite-tesselation.at
rf8e486 re6317b 4 4 AT_KEYWORDS([Tesselation]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .], 0) 6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4.NonConvexEnvelope], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 7 7 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) 8 8 AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore]) … … 12 12 AT_SETUP([Tesselation - Convex Envelope]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .], 0) 14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -o 0 --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 15 15 AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) 16 16 AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore]) … … 22 22 AT_SETUP([Tesselation - Big non-Convex Envelope]) 23 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .], 0) 24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 4.NonConvexEnvelope], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr]) 25 25 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore]) 26 26 AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
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