Changeset 209f4c for tests/GuiChecks
- Timestamp:
- Jul 20, 2018, 5:37:39 AM (7 years ago)
- Branches:
- Candidate_v1.6.1
- Children:
- 425516
- Parents:
- 9ac3d3
- git-author:
- Frederik Heber <frederik.heber@…> (07/20/18 05:35:06)
- git-committer:
- Frederik Heber <frederik.heber@…> (07/20/18 05:37:39)
- Location:
- tests/GuiChecks
- Files:
-
- 2 added
- 16 edited
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Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at (modified) (3 diffs)
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Filling/FillSurface/testsuite-fill-surface-cube.at (modified) (3 diffs)
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Filling/FillSurface/testsuite-fill-surface-cylinder.at (modified) (3 diffs)
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Filling/FillSurface/testsuite-fill-surface-everywhere.at (modified) (1 diff)
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Filling/FillSurface/testsuite-fill-surface-micelle.at (modified) (3 diffs)
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Filling/FillSurface/testsuite-fill-surface-nowhere.at (modified) (1 diff)
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Filling/FillSurface/testsuite-fill-surface-sphere.at (modified) (3 diffs)
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Filling/FillVolume/testsuite-fill-volume-cube.at (modified) (1 diff)
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Filling/FillVolume/testsuite-fill-volume-cylinder.at (modified) (3 diffs)
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Filling/FillVolume/testsuite-fill-volume-everywhere.at (modified) (1 diff)
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Filling/FillVolume/testsuite-fill-volume-nowhere.at (modified) (1 diff)
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Filling/FillVolume/testsuite-fill-volume-sphere.at (modified) (1 diff)
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Fragmentation/DiffFragmentResultContainer/testsuite-fragmentation-difffragmenresultcontainer.at (added)
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Fragmentation/testsuite-fragmentation.at (modified) (1 diff)
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Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at (added)
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Graph/testsuite-graph.at (modified) (1 diff)
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Makefile.am (modified) (2 diffs)
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Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
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tests/GuiChecks/Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at
r9ac3d3 r209f4c 22 22 file=water.xyz 23 23 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore]) 24 AT_CHECK([chmod +w $file], 0, [ignore], [ignore]) 24 25 AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore]) 25 26 AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore]) … … 32 33 file=water.xyz 33 34 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore]) 35 AT_CHECK([chmod +w $file], 0, [ignore], [ignore]) 34 36 AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore]) 35 37 AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore]) … … 43 45 file=water.xyz 44 46 AT_CHECK([cp -f ${abs_top_srcdir}/tests/regression/Atoms/RandomPerturbation/pre/water.xyz $file], 0, [ignore], [ignore]) 47 AT_CHECK([chmod +w $file], 0, [ignore], [ignore]) 45 48 AT_CHECK([../../molecuilder --dry-run -i water.xyz --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "max=1;" --select-all-atoms --random-perturbation 0.1 --undo --redo --no-dry-run --store-session session-atoms-random-perturbation.py --session-type python], 0, [ignore], [ignore]) 46 49 AT_CHECK([grep -v "Command.*DryRun" session-atoms-random-perturbation.py >session-atoms-random-perturbation_new.py], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cube.at
r9ac3d3 r209f4c 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 27 ], 0, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --no-dry-run --store-session session-fill-surface-cube.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cube.py >session-fill-surface-cube_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-surface-cube_new.py], 0, [stdout], [stderr]) 28 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 29 30 … … 37 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 38 39 AT_CHECK([chmod u+w water.xyz], 0) 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 40 ], 0, [stdout], [stderr]) 40 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --no-dry-run --store-session session-fill-surface-cube.py --session-type python], 0, [stdout], [stderr]) 41 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cube.py >session-fill-surface-cube_new.py], 0, [ignore], [ignore]) 42 AT_CHECK([../../molecuilderguitest session-fill-surface-cube_new.py], 0, [stdout], [stderr]) 41 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 42 44 … … 50 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 51 53 AT_CHECK([chmod u+w water.xyz], 0) 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 53 ], 0, [stdout], [stderr]) 54 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cube1" --shape-type "cube" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "cube1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo --no-dry-run --store-session session-fill-surface-cube.py --session-type python], 0, [stdout], [stderr]) 55 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cube.py >session-fill-surface-cube_new.py], 0, [ignore], [ignore]) 56 AT_CHECK([../../molecuilderguitest session-fill-surface-cube_new.py], 0, [stdout], [stderr]) 54 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 55 58 -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-cylinder.at
r9ac3d3 r209f4c 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 27 ], 0, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --no-dry-run --store-session session-fill-surface-cylinder.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cylinder.py >session-fill-surface-cylinder_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-surface-cylinder_new.py], 0, [stdout], [stderr]) 28 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 29 30 … … 37 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 38 39 AT_CHECK([chmod u+w water.xyz], 0) 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 40 ], 0, [stdout], [stderr]) 40 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --no-dry-run --store-session session-fill-surface-cylinder.py --session-type python], 0, [stdout], [stderr]) 41 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cylinder.py >session-fill-surface-cylinder_new.py], 0, [ignore], [ignore]) 42 AT_CHECK([../../molecuilderguitest session-fill-surface-cylinder_new.py], 0, [stdout], [stderr]) 41 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 42 44 … … 50 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 51 53 AT_CHECK([chmod u+w water.xyz], 0) 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 53 ], 0, [stdout], [stderr]) 54 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "cylinder1" --shape-type "cylinder" --translation "10,10,0." --stretch "5.,5.,20." --select-shape-by-name "cylinder1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo --no-dry-run --store-session session-fill-surface-cylinder.py --session-type python], 0, [stdout], [stderr]) 55 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-cylinder.py >session-fill-surface-cylinder_new.py], 0, [ignore], [ignore]) 56 AT_CHECK([../../molecuilderguitest session-fill-surface-cylinder_new.py], 0, [stdout], [stderr]) 54 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 55 58 -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-everywhere.at
r9ac3d3 r209f4c 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "everywhere1" --shape-type "everywhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "everywhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 27 ], 5, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "everywhere1" --shape-type "everywhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "everywhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --no-dry-run --store-session session-fill-surface-everywhere.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-everywhere.py >session-fill-surface-everywhere_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-surface-everywhere_new.py], 5, [stdout], [stderr]) 28 29 #AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore]) 29 30 #AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-micelle.at
r9ac3d3 r209f4c 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 28 ], 0, [stdout], [stderr]) 27 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --no-dry-run --store-session session-fill-surface-micelle.py --session-type python], 0, [stdout], [stderr]) 28 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-micelle.py >session-fill-surface-micelle_new.py], 0, [ignore], [ignore]) 29 AT_CHECK([../../molecuilderguitest session-fill-surface-micelle_new.py], 0, [stdout], [stderr]) 29 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore]) 30 31 … … 39 40 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 40 41 AT_CHECK([chmod u+w $file], 0) 41 AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo 42 ], 0, [stdout], [stderr]) 42 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --no-dry-run --store-session session-fill-surface-micelle.py --session-type python], 0, [stdout], [stderr]) 43 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-micelle.py >session-fill-surface-micelle_new.py], 0, [ignore], [ignore]) 44 AT_CHECK([../../molecuilderguitest session-fill-surface-micelle_new.py], 0, [stdout], [stderr]) 43 45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 44 46 … … 53 55 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/tensid.potentials .], 0) 54 56 AT_CHECK([chmod u+w $file], 0) 55 AT_CHECK([../../molecuilder --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo 56 ], 0, [stdout], [stderr]) 57 AT_CHECK([../../molecuilder --dry-run --parse-particle-parameters tensid.potentials -i $file --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --undo --redo --no-dry-run --store-session session-fill-surface-micelle.py --session-type python], 0, [stdout], [stderr]) 58 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-micelle.py >session-fill-surface-micelle_new.py], 0, [ignore], [ignore]) 59 AT_CHECK([../../molecuilderguitest session-fill-surface-micelle_new.py], 0, [stdout], [stderr]) 57 60 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/tensid.data], 0, [ignore], [ignore]) 58 61 -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-nowhere.at
r9ac3d3 r209f4c 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "nowhere1" --shape-type "nowhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "nowhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" 27 ], 5, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "nowhere1" --shape-type "nowhere" --translation "0,0,0" --stretch "20.,20.,20." --select-shape-by-name "nowhere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,1" --no-dry-run --store-session session-fill-surface-nowhere.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-nowhere.py >session-fill-surface-nowhere_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-surface-nowhere_new.py], 5, [stdout], [stderr]) 28 29 #AT_CHECK([grep "20 out of 20 returned true from predicate" stdout], 0, [ignore], [ignore]) 29 30 #AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) -
tests/GuiChecks/Filling/FillSurface/testsuite-fill-surface-sphere.at
r9ac3d3 r209f4c 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 25 25 AT_CHECK([chmod u+w water.xyz], 0) 26 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" 27 ], 0, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --no-dry-run --store-session session-fill-surface-sphere.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-sphere.py >session-fill-surface-sphere_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-surface-sphere_new.py], 0, [stdout], [stderr]) 28 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 29 30 … … 37 38 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 38 39 AT_CHECK([chmod u+w water.xyz], 0) 39 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo 40 ], 0, [stdout], [stderr]) 40 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --no-dry-run --store-session session-fill-surface-sphere.py --session-type python], 0, [stdout], [stderr]) 41 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-sphere.py >session-fill-surface-sphere_new.py], 0, [ignore], [ignore]) 42 AT_CHECK([../../molecuilderguitest session-fill-surface-sphere_new.py], 0, [stdout], [stderr]) 41 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 42 44 … … 50 52 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillSurface/pre/water.xyz water.xyz], 0) 51 53 AT_CHECK([chmod u+w water.xyz], 0) 52 AT_CHECK([../../molecuilder -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo 53 ], 0, [stdout], [stderr]) 54 AT_CHECK([../../molecuilder --dry-run -i $file -l water.xyz --select-all-molecules --rotate-to-principal-axis-system "0,0,-1" --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "5.,5.,5." --select-shape-by-name "sphere1" --fill-surface --count 20 --min-distance 3.1 --Alignment-Axis "0,0,-1" --undo --redo --no-dry-run --store-session session-fill-surface-sphere.py --session-type python], 0, [stdout], [stderr]) 55 AT_CHECK([grep -v "Command.*DryRun" session-fill-surface-sphere.py >session-fill-surface-sphere_new.py], 0, [ignore], [ignore]) 56 AT_CHECK([../../molecuilderguitest session-fill-surface-sphere_new.py], 0, [stdout], [stderr]) 54 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillSurface/post/$file], 0, [ignore], [ignore]) 55 58 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cube.at
r9ac3d3 r209f4c 25 25 file=water_cube.xyz 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 27 AT_CHECK([ 28 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cube" --shape-type cube --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cube" --fill-volume --count 12], 0, [stdout], [stderr]) 27 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cube" --shape-type cube --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cube" --fill-volume --count 12 --no-dry-run --store-session session-fill-volume-cube.py --session-type python], 0, [stdout], [stderr]) 28 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-cube.py >session-fill-volume-cube_new.py], 0, [ignore], [ignore]) 29 AT_CHECK([../../molecuilderguitest session-fill-volume-cube_new.py], 0, [stdout], [stderr]) 29 30 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 30 31 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-cylinder.at
r9ac3d3 r209f4c 23 23 file=water_cylinder.xyz 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 25 AT_CHECK([ 26 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12], 0, [stdout], [stderr]) 25 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --no-dry-run --store-session session-fill-volume-cylinder.py --session-type python], 0, [stdout], [stderr]) 26 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-cylinder.py >session-fill-volume-cylinder_new.py], 0, [ignore], [ignore]) 27 AT_CHECK([../../molecuilderguitest session-fill-volume-cylinder_new.py], 0, [stdout], [stderr]) 27 28 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 28 29 … … 35 36 file=water_cylinder.xyz 36 37 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 37 AT_CHECK([ 38 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo], 0, [stdout], [stderr]) 38 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo --no-dry-run --store-session session-fill-volume-cylinder.py --session-type python], 0, [stdout], [stderr]) 39 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-cylinder.py >session-fill-volume-cylinder_new.py], 0, [ignore], [ignore]) 40 AT_CHECK([../../molecuilderguitest session-fill-volume-cylinder_new.py], 0, [stdout], [stderr]) 39 41 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/water_undo.xyz], 0, [ignore], [ignore]) 40 42 … … 47 49 file=water_cylinder.xyz 48 50 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 49 AT_CHECK([ 50 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo --redo], 0, [stdout], [stderr]) 51 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "cylinder" --shape-type cylinder --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "cylinder" --fill-volume --count 12 --undo --redo --no-dry-run --store-session session-fill-volume-cylinder.py --session-type python], 0, [stdout], [stderr]) 52 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-cylinder.py >session-fill-volume-cylinder_new.py], 0, [ignore], [ignore]) 53 AT_CHECK([../../molecuilderguitest session-fill-volume-cylinder_new.py], 0, [stdout], [stderr]) 51 54 AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 52 55 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-everywhere.at
r9ac3d3 r209f4c 24 24 file=water_nowhere.xyz 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 26 AT_CHECK([ 27 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "everywhere" --shape-type everywhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "everywhere" --fill-volume --count 12], 5, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "everywhere" --shape-type everywhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "everywhere" --fill-volume --count 12 --no-dry-run --store-session session-fill-volume-everywhere.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-everywhere.py >session-fill-volume-everywhere_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-volume-everywhere_new.py], 5, [stdout], [stderr]) 28 29 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 29 30 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-nowhere.at
r9ac3d3 r209f4c 24 24 file=water_nowhere.xyz 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 26 AT_CHECK([ 27 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "nowhere" --shape-type nowhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "nowhere" --fill-volume --count 12], 5, [stdout], [stderr]) 26 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "nowhere" --shape-type nowhere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "nowhere" --fill-volume --count 12 --no-dry-run --store-session session-fill-volume-nowhere.py --session-type python], 0, [stdout], [stderr]) 27 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-nowhere.py >session-fill-volume-nowhere_new.py], 0, [ignore], [ignore]) 28 AT_CHECK([../../molecuilderguitest session-fill-volume-nowhere_new.py], 5, [stdout], [stderr]) 28 29 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 29 30 -
tests/GuiChecks/Filling/FillVolume/testsuite-fill-volume-sphere.at
r9ac3d3 r209f4c 25 25 file=water_sphere.xyz 26 26 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Filling/FillVolume/pre/water.xyz water.xyz], 0) 27 AT_CHECK([ 28 ../../molecuilder -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "sphere" --shape-type sphere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "sphere" --fill-volume --count 12], 0, [stdout], [stderr]) 27 AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -l water.xyz --select-all-molecules --create-shape --shape-name "sphere" --shape-type sphere --translation 5,5,5 --stretch 3,3,3 --select-shape-by-name "sphere" --fill-volume --count 12 --no-dry-run --store-session session-fill-volume-sphere.py --session-type python], 0, [stdout], [stderr]) 28 AT_CHECK([grep -v "Command.*DryRun" session-fill-volume-sphere.py >session-fill-volume-sphere_new.py], 0, [ignore], [ignore]) 29 AT_CHECK([../../molecuilderguitest session-fill-volume-sphere_new.py], 0, [stdout], [stderr]) 29 30 #AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Filling/FillVolume/post/$file], 0, [ignore], [ignore]) 30 31 -
tests/GuiChecks/Fragmentation/testsuite-fragmentation.at
r9ac3d3 r209f4c 31 31 m4_include([Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at]) 32 32 33 # check whether helper program works 34 m4_include([Fragmentation/DiffFragmentResultContainer/testsuite-fragmentation-difffragmenresultcontainer.at]) 35 33 36 # check automation 34 37 m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at]) -
tests/GuiChecks/Graph/testsuite-graph.at
r9ac3d3 r209f4c 33 33 # Subgraph dissection with specific boundary conditions 34 34 m4_include([Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at]) 35 36 # evaluate the chemical space of a given graph 37 m4_include([Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at]) -
tests/GuiChecks/Makefile.am
r9ac3d3 r209f4c 6 6 $(srcdir)/./Testlauncher/testsuite-testlauncher-works.at \ 7 7 $(srcdir)/./Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at \ 8 $(srcdir)/./Fragmentation/DiffFragmentResultContainer/testsuite-fragmentation-difffragmenresultcontainer.at \ 8 9 $(srcdir)/./Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at \ 9 10 $(srcdir)/./Fragmentation/testsuite-fragmentation.at \ … … 158 159 $(srcdir)/./Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at \ 159 160 $(srcdir)/./Graph/SubgraphDissection/testsuite-graph-subgraph-dissection.at \ 161 $(srcdir)/./Graph/ChemicalSpaceEvaluator/testsuite-chemical-space-evaluator.at \ 160 162 $(srcdir)/./RandomNumbers/testsuite-randomnumbers.at \ 161 163 $(srcdir)/./RandomNumbers/Engine/testsuite-set-random-number-engine.at \ -
tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at
r9ac3d3 r209f4c 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder --dry-run -i $file - -select-all-atoms--force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder --dry-run -i $file -I --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) 28 28 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) 29 29 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) … … 33 33 34 34 35 AT_SETUP([Molecules - Force Annealing with Undo]) 35 # here, we have only one step in the trajectories 36 AT_SETUP([Molecules - Force Annealing with Undo I]) 36 37 AT_KEYWORDS([molecules force-annealing undo]) 37 38 … … 40 41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) 41 42 AT_CHECK([chmod u+w $file], 0) 42 AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms -- force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) 43 44 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) 44 45 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) 45 46 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo.conf], 0, [ignore], [ignore]) 47 48 AT_CLEANUP 49 50 51 # here two steps are present already 52 AT_SETUP([Molecules - Force Annealing with Undo II]) 53 AT_KEYWORDS([molecules force-annealing undo]) 54 55 file=test2.conf 56 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test2.conf $file], 0) 57 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) 58 AT_CHECK([chmod u+w $file], 0) 59 AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --set-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) 60 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) 61 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr]) 62 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test-undo2.conf], 0, [ignore], [ignore]) 46 63 47 64 AT_CLEANUP … … 55 72 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0) 56 73 AT_CHECK([chmod u+w $file], 0) 57 AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms -- force-annealing --forces-file test.forces --steps 1 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr])74 AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --step-world-time 1 --force-annealing --forces-file test.forces --steps 1 --undo --redo --no-dry-run --store-session session-molecules-force-annealing.py --session-type python], 0, [stdout], [stderr]) 58 75 AT_CHECK([grep -v "Command.*DryRun" session-molecules-force-annealing.py >session-molecules-force-annealing_new.py], 0, [ignore], [ignore]) 59 76 AT_CHECK([../../molecuilderguitest session-molecules-force-annealing_new.py], 0, [stdout], [stderr])
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