source: tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at@ d893672

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
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#    GNU General Public License for more details.
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#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### 3. (un)select all atoms inside sphere


AT_SETUP([Unselection - All atoms inside sphere])
AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere])

file=allatomsinsidesphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "sphere1" --unselect-atoms-inside-volume  -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])

# check size of sphere
AT_SKIP_IF([! awk '' < /dev/null])  # check whether cat is there
AT_SKIP_IF([! cat >/dev/null < /dev/null])  # check whether awk is there
AT_SKIP_IF([! wc -l /dev/null])  # check whether wc is there
AT_CHECK([cat < $file | awk -F" " '{ if ((NF == 4) && (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10)) > 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore])
AT_CHECK([cat < $file | awk -F" " '{ if ((NF == 4) && (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10)) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
AT_CHECK([fgrep "524" stdout], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Unselection - All atoms inside sphere with Undo])
AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere undo])

file=allatomsinsidesphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Unselection - All atoms inside sphere with Redo])
AT_KEYWORDS([unselection atom sphere unselect-atoms-inside-sphere redo])

file=allatomsinsidesphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --create-shape --shape-name "sphere1" --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "sphere1" --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])

AT_CLEANUP