source: tests/Calculations/testsuite-calculations-proline.at@ 4e0e08

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2014 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,
#    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/>.
#
### proline

AT_SETUP([Calculations - proline])
AT_KEYWORDS([Calculations proline xyz])
AT_SKIP_IF([test x"`which mpqc`" = x])

MOL=proline
DISTANCE="2."
FILENAME="BondFragment"
ENERGY="-397.3029549"

file=${MOL}.xyz
AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
AT_CHECK([chmod u+w $file], 0)

AT_CHECK([../../molecuilder \
        -i $file \
        --subgraph-dissection \
        --select-molecule-by-id 0 \
        --select-molecules-atoms \
        --fragment-molecule $FILENAME \
        --order 3 \
        --distance $DISTANCE \
        --fragment-automation \
        --fragment-executable mpqc \
         --analyse-fragment-results \
         --fragment-prefix $FILENAME \
         --save-fragment-results ${FILENAME}_results.dat], 
         0, [stdout], [stderr])
AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)

AT_CLEANUP