| [dd6c07] | 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 | ### Bonds from file
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Molecules - Fragmentation bonds file])
|
|---|
| 21 | AT_KEYWORDS([molecules bond-file])
|
|---|
| 22 |
|
|---|
| 23 | file=test.conf
|
|---|
| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
|
|---|
| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
|
|---|
| 26 | AT_CHECK([../../molecuilder --dry-run -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1 --no-dry-run --store-session session-molecules-fragmentation-bond-file.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 27 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-fragmentation-bond-file.py >session-molecules-fragmentation-bond-file_new.py], 0, [ignore], [ignore])
|
|---|
| 28 | AT_CHECK([../../molecuilderguitest session-molecules-fragmentation-bond-file_new.py], 0, [stdout], [stderr])
|
|---|
| 29 | AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
|
|---|
| 30 |
|
|---|
| 31 | AT_CLEANUP
|
|---|
| 32 |
|
|---|
| 33 |
|
|---|
| 34 | AT_SETUP([Molecules - Fragmentation bonds file with Undo])
|
|---|
| 35 | AT_XFAIL_IF([/bin/true])
|
|---|
| 36 | AT_KEYWORDS([molecules bond-file undo])
|
|---|
| 37 |
|
|---|
| 38 | file=test.conf
|
|---|
| 39 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
|
|---|
| 40 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
|
|---|
| 41 | AT_CHECK([../../molecuilder --dry-run -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1 --undo --no-dry-run --store-session session-molecules-fragmentation-bond-file.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 42 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-fragmentation-bond-file.py >session-molecules-fragmentation-bond-file_new.py], 0, [ignore], [ignore])
|
|---|
| 43 | AT_CHECK([../../molecuilderguitest session-molecules-fragmentation-bond-file_new.py], 0, [stdout], [stderr])
|
|---|
| 44 | AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
|
|---|
| 45 |
|
|---|
| 46 | AT_CLEANUP
|
|---|
| 47 |
|
|---|
| 48 |
|
|---|
| 49 | AT_SETUP([Molecules - Fragmentation bonds file with Redo])
|
|---|
| 50 | AT_XFAIL_IF([/bin/true])
|
|---|
| 51 | AT_KEYWORDS([molecules bond-file redo])
|
|---|
| 52 |
|
|---|
| 53 | file=test.conf
|
|---|
| 54 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.conf $file], 0)
|
|---|
| 55 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/BondFile/pre/test.dbond .], 0)
|
|---|
| 56 | AT_CHECK([../../molecuilder --dry-run -i $file -o pdb -v 4 --select-molecule-by-id 0 -A test.dbond --skiplines 1 --offset 1 --undo --redo --no-dry-run --store-session session-molecules-fragmentation-bond-file.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 57 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-fragmentation-bond-file.py >session-molecules-fragmentation-bond-file_new.py], 0, [ignore], [ignore])
|
|---|
| 58 | AT_CHECK([../../molecuilderguitest session-molecules-fragmentation-bond-file_new.py], 0, [stdout], [stderr])
|
|---|
| 59 | AT_CHECK([file=test.pdb; diff -w -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/BondFile/post/test.pdb], 0, [ignore], [ignore])
|
|---|
| 60 |
|
|---|
| 61 | AT_CLEANUP
|
|---|
| 62 |
|
|---|
