| [3f6aac] | 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 | #
|
|---|
| 18 | ### 5. (un)select atoms by element
|
|---|
| 19 |
|
|---|
| 20 |
|
|---|
| 21 | # select element by atomic number: 1, 4
|
|---|
| 22 | AT_SETUP([Unselection - All atoms with specific element by atomic number])
|
|---|
| 23 | AT_KEYWORDS([unselection atom element unselect-atom-by-element])
|
|---|
| 24 |
|
|---|
| 25 | file=test-H_present.xyz
|
|---|
| 26 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 27 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 28 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 -r], 0, [stdout], [stderr])
|
|---|
| 29 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
|
|---|
| 30 |
|
|---|
| 31 | file=test-Be_present.xyz
|
|---|
| 32 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 33 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 34 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 -r], 0, [stdout], [stderr])
|
|---|
| 35 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
|
|---|
| 36 |
|
|---|
| 37 | AT_CLEANUP
|
|---|
| 38 |
|
|---|
| 39 |
|
|---|
| 40 | AT_SETUP([Unselection - All atoms with specific element by symbol with Undo])
|
|---|
| 41 | AT_KEYWORDS([unselection atom element unselect-atom-by-element undo])
|
|---|
| 42 |
|
|---|
| 43 | file=test.xyz
|
|---|
| 44 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 45 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 46 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
|
|---|
| 47 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
|
|---|
| 48 |
|
|---|
| 49 | file=test.xyz
|
|---|
| 50 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 51 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 52 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
|
|---|
| 53 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
|
|---|
| 54 |
|
|---|
| 55 | AT_CLEANUP
|
|---|
| 56 |
|
|---|
| 57 | AT_SETUP([Unselection - All atoms with specific element by symbol with Redo])
|
|---|
| 58 | AT_KEYWORDS([unselection atom element unselect-atom-by-element redo])
|
|---|
| 59 |
|
|---|
| 60 | file=test-H_present.xyz
|
|---|
| 61 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 62 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 63 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
|
|---|
| 64 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
|
|---|
| 65 |
|
|---|
| 66 | file=test-Be_present.xyz
|
|---|
| 67 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
|
|---|
| 68 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 69 | AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
|
|---|
| 70 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
|
|---|
| 71 |
|
|---|
| 72 | AT_CLEANUP |
|---|
