# # 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 . # ### 6. (un)select atom by order AT_SETUP([Unselection - atom with specific order]) AT_KEYWORDS([unselection order atom unselect-atom-by-order]) # go through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=$i-1 file=order${id}_present.xyz # normal AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz]) ((i+=1)) done # go reverse through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=8-$i file=order${id}_present.xyz # normal AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz]) ((i+=1)) done AT_CLEANUP AT_SETUP([Unselection - atom with specific order with Undo]) AT_KEYWORDS([unselection order atom unselect-atom-by-order undo]) # go through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=$i-1 file=order${id}_present.xyz # undo AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} --undo -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz]) ((i+=1)) done # go reverse through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=8-$i file=order${id}_present.xyz # undo AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} --undo -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz]) ((i+=1)) done AT_CLEANUP AT_SETUP([Unselection - atom with specific order with Redo]) AT_KEYWORDS([unselection order atom unselect-atom-by-order redo]) # go through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=$i-1 file=order${id}_present.xyz # redo AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz]) ((i+=1)) done # go reverse through all possible orders (0-7) and remove others i=1 while test $i -le 8; do let id=8-$i file=order${id}_present.xyz # redo AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file]) AT_CHECK([chmod u+w $file], 0) AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore]) AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz]) ((i+=1)) done AT_CLEANUP