| 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 | ### 2. (un)select all atoms inside cuboid
|
|---|
| 19 |
|
|---|
| 20 |
|
|---|
| 21 | AT_SETUP([Selection - All atoms inside cuboid with defaults])
|
|---|
| 22 | AT_KEYWORDS([selection atom cuboid select-atoms-inside-cuboid])
|
|---|
| 23 |
|
|---|
| 24 | file=allatomsoutsidecuboid.xyz
|
|---|
| 25 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
|
|---|
| 26 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 27 | AT_CHECK([../../molecuilder --dry-run -i $file -v 2 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-shape-by-name "cube1" --select-atoms-inside-volume -r --no-dry-run --store-session session-selection-select-atoms-inside-cuboid-with-defaults.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 28 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-inside-cuboid-with-defaults.py >session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [ignore], [ignore])
|
|---|
| 29 | AT_CHECK([../../molecuilderguitest session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [stdout], [stderr])
|
|---|
| 30 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
|
|---|
| 31 |
|
|---|
| 32 | # check size of cuboid
|
|---|
| 33 | AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
|
|---|
| 34 | AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
|
|---|
| 35 | AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
|
|---|
| 36 | AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
|
|---|
| 37 | AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
|
|---|
| 38 |
|
|---|
| 39 | AT_CLEANUP
|
|---|
| 40 |
|
|---|
| 41 |
|
|---|
| 42 | AT_SETUP([Selection - All atoms inside cuboid with defaults with Undo])
|
|---|
| 43 | AT_KEYWORDS([selection atom cuboid select-atoms-inside-cuboid undo])
|
|---|
| 44 |
|
|---|
| 45 | file=allatomsoutsidecuboid.xyz
|
|---|
| 46 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
|
|---|
| 47 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 48 | AT_CHECK([../../molecuilder --dry-run -i $file -v 2 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo -r --no-dry-run --store-session session-selection-select-atoms-inside-cuboid-with-defaults.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 49 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-inside-cuboid-with-defaults.py >session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [ignore], [ignore])
|
|---|
| 50 | AT_CHECK([../../molecuilderguitest session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [stdout], [stderr])
|
|---|
| 51 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
|
|---|
| 52 |
|
|---|
| 53 | AT_CLEANUP
|
|---|
| 54 |
|
|---|
| 55 |
|
|---|
| 56 | AT_SETUP([Selection - All atoms inside cuboid with defaults with Redo])
|
|---|
| 57 | AT_KEYWORDS([selection atom cuboid select-atoms-inside-cuboid redo])
|
|---|
| 58 |
|
|---|
| 59 | file=allatomsoutsidecuboid.xyz
|
|---|
| 60 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
|
|---|
| 61 | AT_CHECK([chmod u+w $file], 0)
|
|---|
| 62 | AT_CHECK([../../molecuilder --dry-run -i $file -v 2 --create-shape --shape-name "cube1" --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-shape-by-name "cube1" --select-atoms-inside-volume --undo --redo -r --no-dry-run --store-session session-selection-select-atoms-inside-cuboid-with-defaults.py --session-type python], 0, [stdout], [stderr])
|
|---|
| 63 | AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atoms-inside-cuboid-with-defaults.py >session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [ignore], [ignore])
|
|---|
| 64 | AT_CHECK([../../molecuilderguitest session-selection-select-atoms-inside-cuboid-with-defaults_new.py], 0, [stdout], [stderr])
|
|---|
| 65 | AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
|
|---|
| 66 |
|
|---|
| 67 |
|
|---|
| 68 | AT_CLEANUP
|
|---|
| 69 |
|
|---|
