#
#    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/>.
#
### Removing atoms inside and outside of cuboid

AT_SETUP([Atoms - Removing cuboid of atoms])
AT_KEYWORDS([atoms remove-atom])

file=test-withoutcuboid.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --select-atoms-inside-volume -r --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])

file=test-cuboid.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Atoms - Removing cuboid of atoms with Undo])
AT_KEYWORDS([atoms remove-atom undo])

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r --undo --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --select-atoms-inside-volume -r --undo --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Atoms - Removing cuboid of atoms with Redo])
AT_KEYWORDS([atoms remove-atom redo])

file=test-withoutcuboid.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --select-atoms-inside-volume -r --undo --redo --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])

file=test-cuboid.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --create-shape --shape-name "cube1" --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-shape-by-name "cube1" --unselect-atoms-inside-volume -r --undo --redo --no-dry-run --store-session session-atoms-remove-cuboid.py --session-type python], 0, [stdout], [stderr])
AT_CHECK([grep -v "Command.*DryRun" session-atoms-remove-cuboid.py >session-atoms-remove-cuboid_new.py], 0, [ignore], [ignore])
AT_CHECK([../../molecuilderguitest session-atoms-remove-cuboid_new.py], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([cat test-cuboid.xyz-sorted test-withoutcuboid.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test.xyz-sorted], 0, [ignore], [ignore])

AT_CLEANUP