| 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 molecule by name
|
|---|
| 19 |
|
|---|
| 20 |
|
|---|
| 21 | AT_SETUP([Unselection - Molecules by name])
|
|---|
| 22 | AT_KEYWORDS([unselection molecule unselect-molecules-by-name])
|
|---|
| 23 |
|
|---|
| 24 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
|
|---|
| 25 | srcfile=test.xyz
|
|---|
| 26 | testfile=test.xyz
|
|---|
| 27 | targetfile=empty.xyz
|
|---|
| 28 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
|
|---|
| 29 | AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 30 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
|
|---|
| 31 | AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_new.py], 0, [stdout], [stderr])
|
|---|
| 32 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
|
|---|
| 33 |
|
|---|
| 34 | AT_CLEANUP
|
|---|
| 35 |
|
|---|
| 36 |
|
|---|
| 37 | AT_SETUP([Unselection - Molecules by name with Undo])
|
|---|
| 38 | AT_KEYWORDS([unselection molecule unselect-molecules-by-name undo])
|
|---|
| 39 |
|
|---|
| 40 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
|
|---|
| 41 | srcfile=test.xyz
|
|---|
| 42 | testfile=test.xyz
|
|---|
| 43 | targetfile=water.xyz
|
|---|
| 44 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
|
|---|
| 45 | AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 46 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
|
|---|
| 47 | AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_new.py], 0, [stdout], [stderr])
|
|---|
| 48 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
|
|---|
| 49 |
|
|---|
| 50 | AT_CLEANUP
|
|---|
| 51 |
|
|---|
| 52 |
|
|---|
| 53 | AT_SETUP([Unselection - Molecules by name with Redo])
|
|---|
| 54 | AT_KEYWORDS([unselection molecule unselect-molecules-by-name redo])
|
|---|
| 55 |
|
|---|
| 56 | regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
|
|---|
| 57 | srcfile=test.xyz
|
|---|
| 58 | testfile=test.xyz
|
|---|
| 59 | targetfile=empty.xyz
|
|---|
| 60 | AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
|
|---|
| 61 | AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo --redo -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 62 | AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
|
|---|
| 63 | AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_new.py], 0, [stdout], [stderr])
|
|---|
| 64 | AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
|
|---|
| 65 |
|
|---|
| 66 | AT_CLEANUP
|
|---|
