| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2014 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### neohexane
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| 19 |
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| 20 | AT_SETUP([Calculations - neohexane])
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| 21 | AT_KEYWORDS([Calculations neohexane xyz])
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| 22 | AT_SKIP_IF([test x"`which mpqc`" = x])
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| 23 |
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| 24 | MOL=neohexane
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| 25 | DISTANCE="2."
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| 26 | FILENAME="BondFragment"
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| 27 | ENERGY="-234.6428085"
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| 28 |
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| 29 | file=${MOL}.xyz
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| 30 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
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| 31 | AT_CHECK([chmod u+w $file], 0)
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| 32 |
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| 33 | AT_CHECK([../../molecuilder \
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| 34 | -i $file \
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| 35 | --subgraph-dissection \
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| 36 | --select-molecule-by-id 0 \
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| 37 | --select-molecules-atoms \
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| 38 | --fragment-molecule $FILENAME \
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| 39 | --order 3 \
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| 40 | --distance $DISTANCE \
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| 41 | --fragment-automation \
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| 42 | --fragment-executable mpqc \
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| 43 | --analyse-fragment-results \
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| 44 | --fragment-prefix $FILENAME \
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| 45 | --save-fragment-results ${FILENAME}_results.dat],
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| 46 | 0, [stdout], [stderr])
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| 47 | AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
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| 48 | AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)
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| 49 |
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| 50 | AT_CLEANUP
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