Changeset e6f9c5 for tests/regression
- Timestamp:
- Dec 17, 2010, 2:46:59 PM (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:
- ff3c40
- Parents:
- 5d6f38
- git-author:
- Frederik Heber <heber@…> (12/17/10 14:46:13)
- git-committer:
- Frederik Heber <heber@…> (12/17/10 14:46:59)
- Location:
- tests/regression
- Files:
-
- 8 edited
-
testsuite-analysis.at (modified) (5 diffs)
-
testsuite-domain.at (modified) (6 diffs)
-
testsuite-filling.at (modified) (4 diffs)
-
testsuite-fragmentation.at (modified) (2 diffs)
-
testsuite-graph.at (modified) (3 diffs)
-
testsuite-molecules.at (modified) (11 diffs)
-
testsuite-simple_configuration.at (modified) (7 diffs)
-
testsuite-tesselation.at (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/testsuite-analysis.at
r5d6f38 re6f9c5 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 -i test.conf -e ${abs_top_srcdir}/src/-v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-end 20], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --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 -i test.conf -e ${abs_top_srcdir}/src/-v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-5.csv --bin-output-file bin_output-5.csv --bin-start 0 --bin-end 5], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --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 -i test.conf -e ${abs_top_srcdir}/src/-v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-10.csv --bin-output-file bin_output-10.csv --bin-start 5 --bin-end 10], 0, [stdout], [stderr])19 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --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 -i test.conf -e ${abs_top_srcdir}/src/-v 3 --select-all-molecules --pair-correlation --elements 1 8 --output-file output-20.csv --bin-output-file bin_output-20.csv --bin-start 10 --bin-end 20], 0, [stdout], [stderr])22 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-all-molecules --pair-correlation --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 -i test.conf -e ${abs_top_srcdir}/src/-v 7 --select-all-molecules --point-correlation --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])31 AT_CHECK([../../molecuilder -i test.conf -v 7 --select-all-molecules --point-correlation --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 -i test.conf -e ${abs_top_srcdir}/src/-v 3 -I --select-all-molecules --unselect-molecule-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 1], 0, [stdout], [stderr])41 AT_CHECK([../../molecuilder -i test.conf -v 3 -I --select-all-molecules --unselect-molecule-by-formula C3H8 --surface-correlation --elements 1 --output-file output.csv --bin-output-file bin_output.csv --bin-start 0 --bin-width 1. --bin-end 20 --molecule-by-id 1], 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]) … … 49 49 #AT_KEYWORDS([analysis]) 50 50 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Analysis/5/pre/test.conf .], 0) 51 #AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -m 0], 0, [stdout], [stderr])51 #AT_CHECK([../../molecuilder -i test.conf -v 3 -m 0], 0, [stdout], [stderr]) 52 52 #AT_CHECK([fgrep "eigenvalue = 4382.53," stdout], 0, [ignore], [ignore]) 53 53 #AT_CHECK([fgrep "eigenvalue = 4369.24," stdout], 0, [ignore], [ignore]) -
tests/regression/testsuite-domain.at
r5d6f38 re6f9c5 3 3 AT_SETUP([Domain - defining simulation domain]) 4 4 AT_KEYWORDS([domain]) 5 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr])5 AT_CHECK([../../molecuilder -i test.conf -o pcp -B "10, 0, 10, 0, 0, 10"], 0, [stdout], [stderr]) 6 6 AT_CHECK([fgrep "BoxLength" test.conf], 0, [stdout], [stderr]) 7 7 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/1/post/test.conf], 0, [stdout], [stderr]) … … 12 12 AT_KEYWORDS([domain]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -b "15, 0, 15, 0, 0, 15"], 0, [stdout], [stderr]) 15 15 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/2/post/test.conf], 0, [stdout], [stderr]) 16 16 AT_CLEANUP … … 20 20 AT_KEYWORDS([domain]) 21 21 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/pre/test.conf .], 0) 22 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-c "5, 10, 15"], 0, [stdout], [stderr])22 AT_CHECK([../../molecuilder -i test.conf -c "5, 10, 15"], 0, [stdout], [stderr]) 23 23 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/3/post/test.conf], 0, [stdout], [stderr]) 24 24 AT_CLEANUP … … 28 28 AT_KEYWORDS([domain]) 29 29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/pre/test.conf .], 0) 30 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-O], 0, [stdout], [stderr])30 AT_CHECK([../../molecuilder -i test.conf -O], 0, [stdout], [stderr]) 31 31 AT_CHECK([diff test.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/4/post/test.conf], 0, [stdout], [stderr]) 32 32 AT_CLEANUP … … 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/--scale-box "0.5, 1., 0.9"], 0, [stdout], [stderr])38 AT_CHECK([../../molecuilder -i test.conf --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 … … 44 44 AT_KEYWORDS([domain]) 45 45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf .], 0) 46 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-o xyz -d "1, 1, 1"], 0, [stdout], [stderr])46 AT_CHECK([../../molecuilder -i test.conf -o xyz -d "1, 1, 1"], 0, [stdout], [stderr]) 47 47 AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 48 48 AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/post/$file | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore]) 49 49 AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 50 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-x.conf], 0) 51 AT_CHECK([../../molecuilder -i test-x.conf -e ${abs_top_srcdir}/src/-o xyz -d "2, 1, 1"], 0, [stdout], [stderr])51 AT_CHECK([../../molecuilder -i test-x.conf -o xyz -d "2, 1, 1"], 0, [stdout], [stderr]) 52 52 AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 53 53 AT_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]) 54 54 AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 55 55 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-y.conf], 0) 56 AT_CHECK([../../molecuilder -i test-y.conf -e ${abs_top_srcdir}/src/-o xyz -d "1, 2, 1"], 0, [stdout], [stderr])56 AT_CHECK([../../molecuilder -i test-y.conf -o xyz -d "1, 2, 1"], 0, [stdout], [stderr]) 57 57 AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 58 58 AT_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]) 59 59 AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore]) 60 60 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Domain/6/pre/test.conf test-z.conf], 0) 61 AT_CHECK([../../molecuilder -i test-z.conf -e ${abs_top_srcdir}/src/-o xyz -d "1, 1, 2"], 0, [stdout], [stderr])61 AT_CHECK([../../molecuilder -i test-z.conf -o xyz -d "1, 1, 2"], 0, [stdout], [stderr]) 62 62 AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore]) 63 63 AT_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]) -
tests/regression/testsuite-filling.at
r5d6f38 re6f9c5 10 10 H 0.758602 0. -0.504284 11 11 ]]) 12 AT_CHECK([../../molecuilder -i 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])12 AT_CHECK([../../molecuilder -i test.conf -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 … … 18 18 AT_KEYWORDS([filling]) 19 19 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/pre/test.conf .], 0) 20 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr])20 AT_CHECK([../../molecuilder -i test.conf -v 3 --select-molecule-by-id 0 -u 1.3], 0, [stdout], [stderr]) 21 21 #AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/2/post/$file], 0, [ignore], [ignore]) 22 22 AT_CLEANUP … … 32 32 H 0.758602 0. -0.504284 33 33 ]]) 34 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])34 AT_CHECK([../../molecuilder -i test.conf -o xyz --fill-void water.xyz --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr]) 35 35 AT_CHECK([file=test.xyz; diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore]) 36 36 AT_CLEANUP … … 39 39 AT_KEYWORDS([filling]) 40 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/pre/*.data .], 0) 41 AT_CHECK([../../molecuilder -i tensid.data -e ${abs_top_srcdir}/src/-B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr])41 AT_CHECK([../../molecuilder -i tensid.data -B "30,0,30,0,0,30" --fill-void water.data --distances "3.1, 3.1, 3.1" --lengths "2.1, 0., 0." --DoRotate 0], 0, [stdout], [stderr]) 42 42 AT_CHECK([file=tensid.data; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Filling/3/post/$file], 0, [ignore], [ignore]) 43 43 AT_CLEANUP -
tests/regression/testsuite-fragmentation.at
r5d6f38 re6f9c5 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 -i test.conf -e ${abs_top_srcdir}/src/-v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore])14 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore]) 15 15 AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5 16 16 ], [ignore]) … … 21 21 AT_SETUP([Fragmentation - BROKEN: Fragmentation is at MaxOrder]) 22 22 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/test.conf .], 0) 23 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore])24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], [ignore], [ignore], [ignore])23 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], 0, [ignore], [ignore]) 24 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2], [ignore], [ignore], [ignore]) 25 25 AT_CLEANUP -
tests/regression/testsuite-graph.at
r5d6f38 re6f9c5 4 4 AT_KEYWORDS([graph]) 5 5 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/1/pre/test.conf .], 0) 6 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -D 2.], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -v 3 -D 2.], 0, [stdout], [stderr]) 7 7 AT_CHECK([fgrep -c "No rings were detected in the molecular structure." stdout], 0, [1 8 8 ], [ignore]) … … 12 12 AT_KEYWORDS([graph]) 13 13 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 14 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -I], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -v 3 -I], 0, [stdout], [stderr]) 15 15 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore]) 16 16 AT_CLEANUP … … 19 19 AT_KEYWORDS([graph]) 20 20 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 21 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -I], 0, [stdout], [stderr])21 AT_CHECK([../../molecuilder -i test.conf -v 3 -I], 0, [stdout], [stderr]) 22 22 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore]) 23 23 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 24 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -I --undo], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder -i test.conf -v 3 -I --undo], 0, [stdout], [stderr]) 25 25 AT_CHECK([fgrep "I scanned 31 molecules." stdout], 0, [ignore], [ignore]) 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Graph/2/pre/test.conf .], 0) 27 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-v 3 -I --undo --redo], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder -i test.conf -v 3 -I --undo --redo], 0, [stdout], [stderr]) 28 28 AT_CHECK([grep -c "I scanned 31 molecules." stdout], 0, [2 29 29 ], [ignore]) -
tests/regression/testsuite-molecules.at
r5d6f38 re6f9c5 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 -i test.conf -e ${abs_top_srcdir}/src/-v 4 --select-molecule-by-id 0 -A test.dbond], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf -v 4 --select-molecule-by-id 0 -A test.dbond], 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 -i test.conf -e ${abs_top_srcdir}/src/-v 1 --select-molecule-by-id 0 -j test.dbond], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-molecule-by-id 0 -j test.dbond], 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 -i test.conf -e ${abs_top_srcdir}/src/-v 1 --select-molecule-by-id 0 -J test.adj], 0, [stdout], [stderr])16 AT_CHECK([../../molecuilder -i test.conf -v 1 --select-molecule-by-id 0 -J test.adj], 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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 -S test.ekin], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 -S test.ekin], 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 -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])32 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 -L teststep --start-step 0 --end-step 1 --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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 -P test.forces], 0, [stdout], [stderr])39 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 -P test.forces], 0, [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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])47 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --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_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/pre/test2.* .], 0) 50 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i test2.conf --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr]) 51 51 AT_CHECK([file=test2.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/6/post/$file], 0, [ignore], [ignore]) 52 52 AT_CLEANUP … … 56 56 AT_KEYWORDS([Molecules]) 57 57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/8/pre/test-*.xyz .], 0) 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])58 AT_CHECK([../../molecuilder -i test-rotated-z90.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 59 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 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])60 AT_CHECK([../../molecuilder -i test-rotated-z180.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 61 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 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])62 AT_CHECK([../../molecuilder -i test-rotated-z360.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 63 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 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])64 AT_CHECK([../../molecuilder -i test-rotated-xYz20.xyz --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr]) 65 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 … … 70 70 AT_KEYWORDS([Molecules]) 71 71 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/9/pre/test.xyz .], 0) 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])72 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 90. --position "0,0,1"], 0, [stdout], [stderr]) 73 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-atoms --rotate-origin 180. --position "0,0,1"], 0, [stdout], [stderr])75 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 180. --position "0,0,1"], 0, [stdout], [stderr]) 76 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-atoms --rotate-origin 360. --position "0,0,1"], 0, [stdout], [stderr])78 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 360. --position "0,0,1"], 0, [stdout], [stderr]) 79 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 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-atoms --rotate-origin 20. --position "1,2,1"], 0, [stdout], [stderr])82 AT_CHECK([../../molecuilder -i test.xyz --select-all-atoms --rotate-origin 20. --position "1,2,1"], 0, [stdout], [stderr]) 83 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 … … 88 88 AT_KEYWORDS([Molecules]) 89 89 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/10/pre/test.xyz .], 0) 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])90 AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 90. --position "0,0,1"], 0, [stdout], [stderr]) 91 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-molecules --rotate-self 180. --position "0,0,1"], 0, [stdout], [stderr])93 AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 180. --position "0,0,1"], 0, [stdout], [stderr]) 94 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-molecules --rotate-self 360. --position "0,0,1"], 0, [stdout], [stderr])96 AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 360. --position "0,0,1"], 0, [stdout], [stderr]) 97 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 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 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-all-molecules --rotate-self 20. --position "1,2,1"], 0, [stdout], [stderr])100 AT_CHECK([../../molecuilder -i test.xyz --select-all-molecules --rotate-self 20. --position "1,2,1"], 0, [stdout], [stderr]) 101 101 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 … … 106 106 AT_KEYWORDS([Molecules]) 107 107 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0) 108 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/--copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr])108 AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10"], 0, [stdout], [stderr]) 109 109 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 … … 113 113 AT_KEYWORDS([Molecules]) 114 114 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Molecules/11/pre/test.xyz test-copy.xyz], 0) 115 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/--copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr])115 AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10" --undo], 0, [stdout], [stderr]) 116 116 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 AT_CHECK([../../molecuilder -i test-copy.xyz -e ${abs_top_srcdir}/src/--copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr])118 AT_CHECK([../../molecuilder -i test-copy.xyz --copy-molecule 0 --position "0,0,10" --undo --redo], 0, [stdout], [stderr]) 119 119 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
r5d6f38 re6f9c5 13 13 AT_SETUP([Simple configuration - loading conf file]) 14 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])15 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf], 0, [ignore], [ignore]) 16 16 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 17 17 AT_CLEANUP 18 18 AT_SETUP([Simple configuration - not implemented: loading mpqc file]) 19 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])20 #AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore]) 21 21 # not working with NDEBUG it's 139, without its 132 22 22 AT_CLEANUP 23 23 AT_SETUP([Simple configuration - storing mpqc from loaded xyz file]) 24 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])25 AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore]) 26 26 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore]) 27 27 AT_CLEANUP 28 28 AT_SETUP([Simple configuration - loading mpqc file]) 29 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])30 #AT_CHECK([../../molecuilder -i test.in -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.in], 139, [ignore], [ignore]) 31 31 # not working with NDEBUG it's 139, without its 132 32 32 AT_CLEANUP 33 33 AT_SETUP([Simple configuration - loading pdb file]) 34 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])35 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb], 0, [ignore], [ignore]) 36 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 37 AT_CLEANUP 38 38 AT_SETUP([Simple configuration - loading xyz file]) 39 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])40 AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz], 0, [ignore], [ignore]) 41 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]) 42 42 AT_CLEANUP 43 43 AT_SETUP([Simple configuration - saving conf file]) 44 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 --output store.conf], 0, [ignore], [ignore])45 AT_CHECK([../../molecuilder -i test.conf -o pcp -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.conf --output store.conf], 0, [ignore], [ignore]) 46 46 AT_CHECK([diff store.conf ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.conf], 0, [ignore], [ignore]) 47 47 AT_CLEANUP 48 48 AT_SETUP([Simple configuration - saving mpqc (from parsed xyz) file]) 49 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 --output store.in], 0, [ignore], [ignore])50 AT_CHECK([../../molecuilder -i test.xyz -o mpqc -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.in], 0, [ignore], [ignore]) 51 51 AT_CHECK([diff store.in ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.in], 0, [ignore], [ignore]) 52 52 AT_CLEANUP 53 53 AT_SETUP([Simple configuration - saving pdb file]) 54 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 --output store.pdb], 0, [ignore], [ignore])55 AT_CHECK([../../molecuilder -i test.pdb -o pdb -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.pdb --output store.pdb], 0, [ignore], [ignore]) 56 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 57 AT_CLEANUP 58 58 AT_SETUP([Simple configuration - saving xyz file]) 59 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 --output store.xyz], 0, [ignore], [ignore])60 AT_CHECK([../../molecuilder -i test.xyz -o xyz -l ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz --output store.xyz], 0, [ignore], [ignore]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' store.xyz ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/test.xyz], 0, [ignore], [ignore]) 62 62 AT_CLEANUP … … 65 65 AT_SETUP([Simple configuration - adding atom]) 66 66 AT_KEYWORDS([configuration]) 67 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-o mpqc pcp xyz -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore])67 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz -a 1 --domain-position "10., 10., 10."], 0, [ignore], [ignore]) 68 68 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 69 69 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 70 70 AT_CHECK([file=test.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore]) 71 AT_CHECK([../../molecuilder -i test2.conf -e ${abs_top_srcdir}/src/-o mpqc pcp xyz -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore])71 AT_CHECK([../../molecuilder -i test2.conf -o mpqc pcp xyz -a 1 --domain-position "0., 0., -1."], 134, [ignore], [ignore]) 72 72 AT_CLEANUP 73 73 AT_SETUP([Simple configuration - adding atom with Undo/Redo]) … … 85 85 AT_KEYWORDS([configuration]) 86 86 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 87 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore])87 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 ], 0, [ignore], [ignore]) 88 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]) 89 89 AT_CLEANUP … … 91 91 AT_KEYWORDS([configuration]) 92 92 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 93 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore])93 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 --undo], 0, [ignore], [ignore]) 94 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]) 95 95 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.xyz test.xyz], 0) 96 AT_CHECK([../../molecuilder -i test.xyz -e ${abs_top_srcdir}/src/--select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore])96 AT_CHECK([../../molecuilder -i test.xyz --select-atom-by-id 0 -E 6 --undo --redo], 0, [ignore], [ignore]) 97 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]) 98 98 AT_CLEANUP … … 102 102 AT_KEYWORDS([configuration]) 103 103 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0) 104 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore])104 AT_CHECK([../../molecuilder -i test.conf -o mpqc pcp xyz --select-atom-by-id 0 -r], 0, [ignore], [ignore]) 105 105 AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) 106 106 AT_CHECK([file=test.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore]) … … 120 120 AT_SETUP([Simple configuration - invalid commands on empty configs]) 121 121 AT_KEYWORDS([configuration]) 122 AT_CHECK([../../molecuilder -i empty.conf -e ${abs_top_srcdir}/src/-t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])122 AT_CHECK([../../molecuilder -i empty.conf -t -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 123 123 AT_CLEANUP 124 124 … … 127 127 AT_KEYWORDS([configuration]) 128 128 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0) 129 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-t], 134, [ignore], [stderr])130 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr])131 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-b -E -c -b -a -U -T -u], 134, [ignore], [stderr])132 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-E -c -b -a -U -T -u], 134, [ignore], [stderr])133 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-c -b -a -U -T -u], 134, [ignore], [stderr])134 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-b -a -U -T -u], 134, [ignore], [stderr])135 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-a -U -T -u], 134, [ignore], [stderr])136 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-U -T -u], 134, [ignore], [stderr])137 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-T -u], 134, [ignore], [stderr])138 AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/-u], 134, [ignore], [stderr])129 AT_CHECK([../../molecuilder -i test.conf -t], 134, [ignore], [stderr]) 130 AT_CHECK([../../molecuilder -i test.conf -s -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 131 AT_CHECK([../../molecuilder -i test.conf -b -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 132 AT_CHECK([../../molecuilder -i test.conf -E -c -b -a -U -T -u], 134, [ignore], [stderr]) 133 AT_CHECK([../../molecuilder -i test.conf -c -b -a -U -T -u], 134, [ignore], [stderr]) 134 AT_CHECK([../../molecuilder -i test.conf -b -a -U -T -u], 134, [ignore], [stderr]) 135 AT_CHECK([../../molecuilder -i test.conf -a -U -T -u], 134, [ignore], [stderr]) 136 AT_CHECK([../../molecuilder -i test.conf -U -T -u], 134, [ignore], [stderr]) 137 AT_CHECK([../../molecuilder -i test.conf -T -u], 134, [ignore], [stderr]) 138 AT_CHECK([../../molecuilder -i test.conf -u], 134, [ignore], [stderr]) 139 139 AT_CLEANUP 140 140 -
tests/regression/testsuite-tesselation.at
r5d6f38 re6f9c5 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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 -N 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])6 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 -N 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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 --convex-envelope --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])14 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 --convex-envelope --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 -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 -N 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])24 AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 -N 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]) … … 30 30 #AT_SETUP([Tesselation - big convex Envelope]) 31 31 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/pre/* .], 0) 32 #AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/--select-molecule-by-id 0 --convex-envelope ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])32 #AT_CHECK([../../molecuilder -i test.conf --select-molecule-by-id 0 --convex-envelope ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr]) 33 33 #AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore]) 34 34 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])
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