Changeset d2be22 for tests/regression/Selection
- Timestamp:
- Dec 19, 2025, 11:29:38 PM (7 weeks ago)
- Branches:
- Candidate_v1.7.1, stable
- Children:
- 25aa214
- Parents:
- 29ba9a
- git-author:
- Frederik Heber <frederik.heber@…> (11/16/25 11:12:52)
- git-committer:
- Frederik Heber <frederik.heber@…> (12/19/25 23:29:38)
- Location:
- tests/regression/Selection
- Files:
-
- 21 edited
-
Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at (modified) (6 diffs)
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Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at (modified) (6 diffs)
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Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at (modified) (3 diffs)
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Molecules/AllMolecules/testsuite-selection-select-all-molecules.at (modified) (3 diffs)
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Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at (modified) (3 diffs)
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Molecules/ClearMolecules/testsuite-selection-clear-molecules.at (modified) (3 diffs)
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Molecules/InvertMolecules/testsuite-selection-invert-molecules.at (modified) (3 diffs)
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Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at (modified) (9 diffs)
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Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at (modified) (9 diffs)
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Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at (modified) (3 diffs)
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Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at (modified) (3 diffs)
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Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at (modified) (3 diffs)
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Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at (modified) (3 diffs)
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Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at (modified) (6 diffs)
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Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at (modified) (6 diffs)
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Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at (modified) (6 diffs)
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Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at (modified) (6 diffs)
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Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at (modified) (3 diffs)
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Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at (modified) (3 diffs)
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Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at (modified) (3 diffs)
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Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-select-all-atoms-of-molecule.at
r29ba9a rd2be22 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 25 25 AT_CHECK([chmod u+w $file], 0) 26 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr])26 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 1 --select-molecules-atoms -r], 0, [stdout], [stderr]) 27 27 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 28 28 … … 30 30 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 31 31 AT_CHECK([chmod u+w $file], 0) 32 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr])32 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms -r], 0, [stdout], [stderr]) 33 33 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 34 34 … … 42 42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 43 43 AT_CHECK([chmod u+w $file], 0) 44 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])44 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 1 --select-molecules-atoms --undo -r], 0, [stdout], [stderr]) 45 45 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore]) 46 46 … … 48 48 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 49 49 AT_CHECK([chmod u+w $file], 0) 50 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr])50 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms --undo -r], 0, [stdout], [stderr]) 51 51 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/test.xyz], 0, [ignore], [ignore]) 52 52 … … 60 60 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 61 61 AT_CHECK([chmod u+w $file], 0) 62 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])62 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 1 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 63 63 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 64 64 … … 66 66 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 67 67 AT_CHECK([chmod u+w $file], 0) 68 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])68 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --select-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 69 69 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 70 70 -
tests/regression/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at
r29ba9a rd2be22 25 25 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 26 26 AT_CHECK([chmod u+w $file], 0) 27 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r], 0, [stdout], [stderr])27 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) 28 28 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 29 29 … … 31 31 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 32 32 AT_CHECK([chmod u+w $file], 0) 33 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr])33 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r], 0, [stdout], [stderr]) 34 34 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 35 35 … … 43 43 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 44 44 AT_CHECK([chmod u+w $file], 0) 45 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])45 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr]) 46 46 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore]) 47 47 … … 49 49 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 50 50 AT_CHECK([chmod u+w $file], 0) 51 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr])51 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r], 0, [stdout], [stderr]) 52 52 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore]) 53 53 … … 61 61 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 62 62 AT_CHECK([chmod u+w $file], 0) 63 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])63 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 64 64 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore]) 65 65 … … 67 67 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0) 68 68 AT_CHECK([chmod u+w $file], 0) 69 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr])69 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r], 0, [stdout], [stderr]) 70 70 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore]) 71 71 -
tests/regression/Selection/Atoms/AtomsNeighbors/testsuite-selection-select-atoms-neighbors.at
r29ba9a rd2be22 24 24 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/pre/test.xyz $file]) 25 25 AT_CHECK([chmod u+w $file], 0) 26 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-atom-by-element H --select-atoms-neighbors -r], [], [ignore], [ignore])26 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element H --select-atoms-neighbors -r], [], [ignore], [ignore]) 27 27 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/post/empty.xyz]) 28 28 … … 35 35 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/pre/test.xyz $file]) 36 36 AT_CHECK([chmod u+w $file], 0) 37 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-atom-by-element H --select-atoms-neighbors --undo -r], [], [ignore], [ignore])37 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element H --select-atoms-neighbors --undo -r], [], [ignore], [ignore]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/post/H_missing.xyz]) 39 39 … … 46 46 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/pre/test.xyz $file]) 47 47 AT_CHECK([chmod u+w $file], 0) 48 AT_CHECK([../../molecuilder -i $file -v 3 - I --select-atom-by-element H --select-atoms-neighbors --undo --redo -r], [], [ignore], [ignore])48 AT_CHECK([../../molecuilder -i $file -v 3 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-element H --select-atoms-neighbors --undo --redo -r], [], [ignore], [ignore]) 49 49 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsNeighbors/post/empty.xyz]) 50 50 -
tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-select-all-molecules.at
r29ba9a rd2be22 27 27 targetfile=box.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=empty.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=box.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-unselect-all-molecules.at
r29ba9a rd2be22 27 27 targetfile=empty.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-all-molecules -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-all-molecules -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=box.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-all-molecules --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-all-molecules --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=empty.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-all-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at
r29ba9a rd2be22 27 27 targetfile=empty.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --clear-molecule-selection -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --clear-molecule-selection -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=box.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --clear-molecule-selection --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --clear-molecule-selection --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=empty.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --clear-molecule-selection --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --clear-molecule-selection --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/InvertMolecules/testsuite-selection-invert-molecules.at
r29ba9a rd2be22 27 27 targetfile=mol0_missing.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --invert-molecules -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --invert-molecules -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=mol0_present.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --invert-molecules --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --invert-molecules --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=mol0_missing.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --invert-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --invert-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-select-molecules-by-formula.at
r29ba9a rd2be22 27 27 targetfile=water.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=ethanol.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 43 43 targetfile=benzene.xyz 44 44 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 45 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])45 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr]) 46 46 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 47 47 … … 58 58 targetfile=empty1.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 66 66 targetfile=empty2.xyz 67 67 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 68 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])68 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr]) 69 69 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 70 70 … … 74 74 targetfile=empty3.xyz 75 75 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 76 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 78 78 … … 88 88 targetfile=water.xyz 89 89 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 90 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr]) 91 91 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 92 92 … … 96 96 targetfile=ethanol.xyz 97 97 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 98 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])98 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr]) 99 99 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 100 100 … … 104 104 targetfile=benzene.xyz 105 105 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 106 AT_CHECK([../../molecuilder -i $testfile - I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])106 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 107 107 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 108 108 -
tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-unselect-molecules-by-formula.at
r29ba9a rd2be22 27 27 targetfile=water_missing.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula H2O -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=ethanol_missing.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 43 43 targetfile=benzene_missing.xyz 44 44 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 45 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr])45 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula C6H6 -s $targetfile], 0, [stdout], [stderr]) 46 46 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 47 47 … … 58 58 targetfile=mix1.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 66 66 targetfile=mix2.xyz 67 67 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 68 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr])68 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo -s $targetfile], 0, [stdout], [stderr]) 69 69 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 70 70 … … 74 74 targetfile=mix3.xyz 75 75 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 76 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr])76 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s $targetfile], 0, [stdout], [stderr]) 77 77 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 78 78 … … 88 88 targetfile=water_missing.xyz 89 89 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 90 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr])90 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s $targetfile], 0, [stdout], [stderr]) 91 91 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 92 92 … … 96 96 targetfile=ethanol_missing.xyz 97 97 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 98 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr])98 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula "C2H5(OH)" --undo --redo -s $targetfile], 0, [stdout], [stderr]) 99 99 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 100 100 … … 104 104 targetfile=benzene_missing.xyz 105 105 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 106 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr])106 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 107 107 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 108 108 -
tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-select-molecule-by-id.at
r29ba9a rd2be22 27 27 targetfile=water_id2_4.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=empty.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=water_id2_4.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-unselect-molecule-by-id.at
r29ba9a rd2be22 27 27 targetfile=id2_4_missing.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=box.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-id 2 4 --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=id2_4_missing.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-id 2 4 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-select-molecules-by-name.at
r29ba9a rd2be22 26 26 targetfile=water.xyz 27 27 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 28 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" -s $targetfile], 0, [stdout], [stderr])28 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" -s $targetfile], 0, [stdout], [stderr]) 29 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 30 30 … … 40 40 targetfile=empty.xyz 41 41 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 42 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" --undo -s $targetfile], 0, [stdout], [stderr])42 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" --undo -s $targetfile], 0, [stdout], [stderr]) 43 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 44 44 … … 54 54 targetfile=water.xyz 55 55 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 56 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" --undo --redo -s $targetfile], 0, [stdout], [stderr])56 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecule-by-id 0 --select-molecules-by-name "water" --undo --redo -s $targetfile], 0, [stdout], [stderr]) 57 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 58 58 -
tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at
r29ba9a rd2be22 27 27 targetfile=empty.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=water.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=empty.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.at
r29ba9a rd2be22 27 27 targetfile=water_id0.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=water_id1.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 50 50 targetfile=empty1.xyz 51 51 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 52 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr]) 53 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 54 54 … … 58 58 targetfile=empty2.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 72 72 targetfile=water_id0.xyz 73 73 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 74 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])74 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 75 75 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 76 76 … … 80 80 targetfile=water_id1.xyz 81 81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 82 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])82 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 83 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 84 84 -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-forward.at
r29ba9a rd2be22 27 27 targetfile=water_id0.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=water_id1.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 50 50 targetfile=empty1.xyz 51 51 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 52 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr]) 53 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 54 54 … … 58 58 targetfile=empty2.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 72 72 targetfile=water_id0.xyz 73 73 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 74 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])74 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 75 75 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 76 76 … … 80 80 targetfile=water_id1.xyz 81 81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 82 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])82 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 83 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 84 84 -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-backward.at
r29ba9a rd2be22 27 27 targetfile=water_id1.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -2 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=water_id0.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -1 -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 50 50 targetfile=twowater1.xyz 51 51 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 52 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -2 --undo -s $targetfile], 0, [stdout], [stderr]) 53 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 54 54 … … 58 58 targetfile=twowater2.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -1 --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 72 72 targetfile=water_id1.xyz 73 73 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 74 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr])74 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -2 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 75 75 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 76 76 … … 80 80 targetfile=water_id0.xyz 81 81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 82 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr])82 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order -1 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 83 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 84 84 -
tests/regression/Selection/Molecules/MoleculeByOrder/testsuite-selection-unselect-molecule-by-order-forward.at
r29ba9a rd2be22 27 27 targetfile=water_id1.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 1 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 35 35 targetfile=water_id0.xyz 36 36 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 37 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr])37 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 2 -s $targetfile], 0, [stdout], [stderr]) 38 38 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 39 39 … … 50 50 targetfile=twowater1.xyz 51 51 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 52 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr])52 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 1 --undo -s $targetfile], 0, [stdout], [stderr]) 53 53 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 54 54 … … 58 58 targetfile=twowater2.xyz 59 59 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 60 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr])60 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 2 --undo -s $targetfile], 0, [stdout], [stderr]) 61 61 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore]) 62 62 … … 72 72 targetfile=water_id1.xyz 73 73 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 74 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr])74 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 1 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 75 75 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 76 76 … … 80 80 targetfile=water_id0.xyz 81 81 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 82 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr])82 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --unselect-molecule-by-order 2 --undo --redo -s $targetfile], 0, [stdout], [stderr]) 83 83 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 84 84 -
tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-select-atoms-molecules.at
r29ba9a rd2be22 26 26 targetfile=water.xyz 27 27 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 28 AT_CHECK([../../molecuilder -i $testfile - I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr])28 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-id 0 --select-atoms-molecules -s $targetfile], 0, [stdout], [stderr]) 29 29 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 30 30 … … 40 40 targetfile=empty.xyz 41 41 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 42 AT_CHECK([../../molecuilder -i $testfile - I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])42 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-id 0 --select-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr]) 43 43 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 44 44 … … 54 54 targetfile=water.xyz 55 55 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 56 AT_CHECK([../../molecuilder -i $testfile - I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])56 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr]) 57 57 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 58 58 -
tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-unselect-atoms-molecules.at
r29ba9a rd2be22 27 27 targetfile=water_missing.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=box.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=water_missing.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/PopMoleculeSelection/testsuite-selection-pop-molecule-selection.at
r29ba9a rd2be22 27 27 targetfile=water_id2_4.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=empty.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection --undo -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection --undo -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=water_id2_4.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection --undo --redo -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-molecule-by-id 2 4 --push-molecule-selection --unselect-all-molecules --pop-molecule-selection --undo --redo -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59 -
tests/regression/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-selection.at
r29ba9a rd2be22 27 27 targetfile=water_id2_4.xyz 28 28 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 29 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --push-molecule-selection --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])29 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --push-molecule-selection --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr]) 30 30 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 31 31 … … 41 41 targetfile=box.xyz 42 42 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 43 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --push-molecule-selection --undo --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])43 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --push-molecule-selection --undo --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr]) 44 44 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 45 45 … … 55 55 targetfile=water_id2_4.xyz 56 56 AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0) 57 AT_CHECK([../../molecuilder -i $testfile - I --select-all-molecules --push-molecule-selection --undo --redo --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr])57 AT_CHECK([../../molecuilder -i $testfile --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat -I --select-all-molecules --push-molecule-selection --undo --redo --select-molecule-by-id 2 4 -s $targetfile], 0, [stdout], [stderr]) 58 58 AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore]) 59 59
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