| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2013-2024 Frederik Heber
|
|---|
| 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 | ### bondify atom
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Atoms - bondify atom])
|
|---|
| 21 | AT_KEYWORDS([atoms bondify-atoms])
|
|---|
| 22 |
|
|---|
| 23 | file=bondify-test.data
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Bondify/pre/${file} .], 0)
|
|---|
| 25 | AT_CHECK([chmod u+w ${file}], 0)
|
|---|
| 26 | AT_CHECK([../../molecuilder --dry-run -i ${file} --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --bondify-atoms --output-as output.data --no-dry-run --store-session session-atoms-bondify.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 27 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-bondify.py >session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 28 | AT_CHECK([../../molecuilderguitest session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 29 | AT_CHECK([diff output.data ${abs_top_srcdir}/tests/regression/Atoms/Bondify/post/${file}], 0, [ignore], [ignore])
|
|---|
| 30 |
|
|---|
| 31 | AT_CLEANUP
|
|---|
| 32 |
|
|---|
| 33 |
|
|---|
| 34 | AT_SETUP([Atoms - bondify atom with Undo])
|
|---|
| 35 | AT_KEYWORDS([atoms bondify-atoms undo])
|
|---|
| 36 |
|
|---|
| 37 | file=bondify-test.data
|
|---|
| 38 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Bondify/pre/${file} .], 0)
|
|---|
| 39 | AT_CHECK([chmod u+w ${file}], 0)
|
|---|
| 40 | AT_CHECK([../../molecuilder --dry-run -i ${file} --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --bondify-atoms --undo --output-as output-undo.data --no-dry-run --store-session session-atoms-bondify.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 41 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-bondify.py >session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 42 | AT_CHECK([../../molecuilderguitest session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 43 | AT_CHECK([diff output-undo.data ${abs_top_srcdir}/tests/regression/Atoms/Bondify/pre/${file}], 0, [ignore], [ignore])
|
|---|
| 44 |
|
|---|
| 45 | AT_CLEANUP
|
|---|
| 46 |
|
|---|
| 47 |
|
|---|
| 48 | AT_SETUP([Atoms - bondify atom with Redo])
|
|---|
| 49 | AT_KEYWORDS([atoms bondify-atoms redo])
|
|---|
| 50 |
|
|---|
| 51 | file=bondify-test.data
|
|---|
| 52 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Bondify/pre/${file} .], 0)
|
|---|
| 53 | AT_CHECK([chmod u+w ${file}], 0)
|
|---|
| 54 | AT_CHECK([../../molecuilder --dry-run -i ${file} --select-atom-by-element 6 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --bondify-atoms --undo --redo --output-as output-redo.data --no-dry-run --store-session session-atoms-bondify.py --session-type python], 0, [ignore], [ignore])
|
|---|
| 55 | AT_CHECK([grep -v "Command.*DryRun" session-atoms-bondify.py >session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 56 | AT_CHECK([../../molecuilderguitest session-atoms-bondify_new.py], 0, [ignore], [ignore])
|
|---|
| 57 | AT_CHECK([diff output-redo.data ${abs_top_srcdir}/tests/regression/Atoms/Bondify/post/${file}], 0, [ignore], [ignore])
|
|---|
| 58 |
|
|---|
| 59 | AT_CLEANUP
|
|---|
