source: tests/regression/Selection/Atoms/AtomByRandom/testsuite-selection-select-atom-by-random.at

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2020 Frederik Heber
#
#    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,
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#    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/>.
#
### 7. select atom by random

AT_SETUP([Selection - select atoms randomly])
AT_KEYWORDS([selection random atom select-atom-by-random])
# go through all possible counts (1-8) and removed
i=1
while test $i -lt 8; do
  file=count${i}_missing.xyz
  AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByRandom/pre/test.xyz $file])
  AT_CHECK([chmod u+w $file], 0)
  AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-random $i -r], [], [ignore], [ignore])
  let remain=8-$i
  AT_CHECK([grep -c "^H" $file | grep -q $remain], 0, [ignore], [ignore])
  ((i+=1))
done
AT_CLEANUP

AT_SETUP([Selection - select atoms randomly fails when atoms absent])
AT_KEYWORDS([selection random atom select-atom-by-random])

AT_CHECK([../../molecuilder -i empty.xyz -v 3 --select-atom-by-random 1], 5, [ignore], [ignore])

AT_CLEANUP

AT_SETUP([Selection - select all atoms randomly])
AT_KEYWORDS([selection random atom select-atom-by-random])

file=test_all.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByRandom/pre/test.xyz $file])
AT_CHECK([chmod u+w $file], 0)
AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-random 8 -r], [], [ignore], [ignore])
AT_CHECK([grep -q "^H" $file], 1, [ignore], [ignore])

AT_CLEANUP