source: tests/regression/Selection/Atoms/AtomByElement/testsuite-selection-select-atoms-by-element.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
#    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/>.
#
### 5. (un)select atoms by element

# select element by atomic number: 1, 4
AT_SETUP([Selection - All atoms with specific element by atomic number])
AT_KEYWORDS([selection atom element select-atom-by-element])

file=test-H_missing.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])

file=test-Be_missing.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])

AT_CLEANUP


AT_SETUP([Selection - All atoms with specific element by symbol with Undo])
AT_KEYWORDS([selection atom element select-atom-by-element undo])

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])

file=test.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test.xyz], 0, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Selection - All atoms with specific element by symbol with Redo])
AT_KEYWORDS([selection atom element select-atom-by-element redo])

file=test-H_missing.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 1 --undo --redo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_missing.xyz], 0, [ignore], [ignore])

file=test-Be_missing.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-element 4 --undo --redo -r], 0, [stdout], [stderr])
AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_missing.xyz], 0, [ignore], [ignore])

AT_CLEANUP