#
#    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/>.
#
#
#    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 sphere

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

file=test-withoutsphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])

file=test-sphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])

AT_CLEANUP


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

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])

AT_CLEANUP


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

file=test-withoutsphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])

file=test-sphere.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --create-shape --shape-name "sphere1" --select-shape-by-name "sphere1" --unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([cat test-sphere.xyz-sorted test-withoutsphere.xyz-sorted | sort -n >test.xyz-sorted], 0, [ignore], [ignore])
AT_CHECK([file=test.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test.xyz-sorted], 0, [ignore], [ignore])

AT_CLEANUP