| [788dce] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2017 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### Rotate around bond
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| 19 |
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| 20 | AT_SETUP([Molecules - Rotate around bond])
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| 21 | AT_KEYWORDS([molecules rotate-around-bond])
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| 22 |
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| 23 | file=test-90-true.pdb
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90.], 0, [stdout], [stderr])
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| 27 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 28 |
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| 29 | file=test-195-true.pdb
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| 30 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 31 | AT_CHECK([chmod u+w $file], 0)
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| 32 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 195.], 0, [stdout], [stderr])
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| 33 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 34 |
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| 35 | file=test-95-false.pdb
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| 36 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 37 | AT_CHECK([chmod u+w $file], 0)
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| 38 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0], 0, [stdout], [stderr])
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| 39 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 40 |
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| 41 | AT_CLEANUP
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| 42 |
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| 43 |
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| 44 | AT_SETUP([Molecules - Rotate around bond with Undo])
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| 45 | AT_KEYWORDS([molecules rotate-around-bond undo])
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| 46 |
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| 47 | file=test.pdb
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| 48 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 49 | AT_CHECK([chmod u+w $file], 0)
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| 50 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90. --undo], 0, [stdout], [stderr])
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| 51 | AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
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| 52 |
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| 53 | file=test-95-false.pdb
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| 54 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 55 | AT_CHECK([chmod u+w $file], 0)
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| 56 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo], 0, [stdout], [stderr])
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| 57 | AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
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| 58 |
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| 59 | AT_CLEANUP
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| 60 |
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| 61 |
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| 62 | AT_SETUP([Molecules - Rotate around bond with Redo])
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| 63 | AT_KEYWORDS([molecules rotate-around-bond redo])
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| 64 |
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| 65 | file=test-90-true.pdb
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| 66 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 67 | AT_CHECK([chmod u+w $file], 0)
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| 68 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90. --undo --redo], 0, [stdout], [stderr])
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| 69 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 70 |
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| 71 | file=test-95-false.pdb
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| 72 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
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| 73 | AT_CHECK([chmod u+w $file], 0)
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| 74 | AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo --redo], 0, [stdout], [stderr])
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| 75 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 76 |
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| 77 | AT_CLEANUP
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| [5e17bf] | 78 |
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| 79 | AT_SETUP([Molecules - Rotate around bond fails for cycles])
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| 80 | AT_KEYWORDS([molecules rotate-around-bond cycle])
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| 81 |
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| 82 | file=test_cycle.pdb
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| 83 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test_cycle.pdb $file], 0)
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| 84 | AT_CHECK([chmod u+w $file], 0)
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| 85 | AT_CHECK([../../molecuilder -i $file --select-atom-by-id 1 2 --rotate-around-bond 90.], 5, [stdout], [stderr])
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| 86 |
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| 87 | AT_CLEANUP
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| [d1134d] | 88 |
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| 89 | AT_SETUP([Molecules - Rotate around bond on almost complete cycle])
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| 90 | AT_KEYWORDS([molecules rotate-around-bond])
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| 91 |
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| 92 | file=benzene_90degree.pdb
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| 93 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/benzene.pdb $file], 0)
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| 94 | AT_CHECK([chmod u+w $file], 0)
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| 95 | AT_CHECK([../../molecuilder -i $file --select-atom-by-order -1 -6 --remove-atom --select-atom-by-id 3 5 --rotate-around-bond 90.], 0, [stdout], [stderr])
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| 96 | AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
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| 97 |
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| 98 | AT_CLEANUP
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