| [6253ed] | 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2008-2012 University of Bonn
|
|---|
| 4 | #
|
|---|
| 5 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 6 | # it under the terms of the GNU General Public License as published by
|
|---|
| 7 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 8 | # (at your option) any later version.
|
|---|
| 9 | #
|
|---|
| 10 | # This program is distributed in the hope that it will be useful,
|
|---|
| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 13 | # GNU General Public License for more details.
|
|---|
| 14 | #
|
|---|
| 15 | # You should have received a copy of the GNU General Public License
|
|---|
| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 17 | #
|
|---|
| [967b3c] | 18 | ### Rotate to Principal Axis System
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Molecules - Rotate to PAS])
|
|---|
| [e611dc] | 21 | AT_KEYWORDS([molecules rotate-to-principal-axis-system])
|
|---|
| [23b0c2] | 22 |
|
|---|
| 23 | file=test-rotated-z90.xyz
|
|---|
| [7db9bd] | 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
|
|---|
| [23b0c2] | 25 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 26 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 27 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
|
|---|
| [23b0c2] | 28 |
|
|---|
| 29 | file=test-rotated-z180.xyz
|
|---|
| [7db9bd] | 30 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
|
|---|
| [23b0c2] | 31 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 32 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 33 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
|
|---|
| [23b0c2] | 34 |
|
|---|
| 35 | file=test-rotated-z360.xyz
|
|---|
| [7db9bd] | 36 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
|
|---|
| [23b0c2] | 37 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 38 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 39 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
|
|---|
| [23b0c2] | 40 |
|
|---|
| 41 | file=test-rotated-xYz20.xyz
|
|---|
| [7db9bd] | 42 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
|
|---|
| [23b0c2] | 43 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 44 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1"], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 45 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
|
|---|
| [23b0c2] | 46 |
|
|---|
| [967b3c] | 47 | AT_CLEANUP
|
|---|
| [e69c87] | 48 |
|
|---|
| 49 |
|
|---|
| 50 | AT_SETUP([Molecules - Rotate to PAS with Undo])
|
|---|
| [e611dc] | 51 | AT_KEYWORDS([molecules rotate-to-principal-axis-system undo])
|
|---|
| [e69c87] | 52 |
|
|---|
| 53 | file=test-rotated-z90.xyz
|
|---|
| [7db9bd] | 54 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
|
|---|
| [e69c87] | 55 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 56 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 57 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 58 |
|
|---|
| 59 | file=test-rotated-z180.xyz
|
|---|
| [7db9bd] | 60 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
|
|---|
| [e69c87] | 61 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 62 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 63 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 64 |
|
|---|
| 65 | file=test-rotated-z360.xyz
|
|---|
| [7db9bd] | 66 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
|
|---|
| [e69c87] | 67 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 68 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 69 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 70 |
|
|---|
| 71 | file=test-rotated-xYz20.xyz
|
|---|
| [7db9bd] | 72 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
|
|---|
| [e69c87] | 73 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 74 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 75 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 76 |
|
|---|
| 77 | AT_CLEANUP
|
|---|
| 78 |
|
|---|
| 79 |
|
|---|
| 80 | AT_SETUP([Molecules - Rotate to PAS with Redo])
|
|---|
| [e611dc] | 81 | AT_KEYWORDS([molecules rotate-to-principal-axis-system redo])
|
|---|
| [e69c87] | 82 |
|
|---|
| 83 | file=test-rotated-z90.xyz
|
|---|
| [7db9bd] | 84 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z90.xyz $file], 0)
|
|---|
| [e69c87] | 85 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 86 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 87 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z90.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 88 |
|
|---|
| 89 | file=test-rotated-z180.xyz
|
|---|
| [7db9bd] | 90 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z180.xyz $file], 0)
|
|---|
| [e69c87] | 91 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 92 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 93 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z180.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 94 |
|
|---|
| 95 | file=test-rotated-z360.xyz
|
|---|
| [7db9bd] | 96 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-z360.xyz $file], 0)
|
|---|
| [e69c87] | 97 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 98 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 99 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-z360.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 100 |
|
|---|
| 101 | file=test-rotated-xYz20.xyz
|
|---|
| [7db9bd] | 102 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/pre/test-rotated-xYz20.xyz $file], 0)
|
|---|
| [e69c87] | 103 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 104 | AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -m "0,0,1" --undo --redo], 0, [stdout], [stderr])
|
|---|
| [7db9bd] | 105 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateToPrincipalAxisSystem/post/test-rotated-xYz20.xyz], 0, [ignore], [ignore])
|
|---|
| [e69c87] | 106 |
|
|---|
| 107 | AT_CLEANUP
|
|---|
