| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2013 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 | ### phenanthrene - order 1 w cycles
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| 19 |
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| 20 | AT_SETUP([Fragmentations - phenanthrene order 1 w cycles])
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| 21 | AT_KEYWORDS([fragmentation non-convex-envelope])
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| 22 |
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| 23 | MOL=phenanthrene
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| 24 | DISTANCE="2."
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| 25 | FILENAME="BondFragment"
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| 26 |
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| 27 | CycleNo=3
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| 28 | FragNo=14
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| 29 | let FragNo=$FragNo+$CycleNo
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| 30 |
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| 31 | file=${MOL}.pdb
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| 32 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/Fragmentations/Fragmenting/${MOL}/pre/$file $file], 0)
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| 33 | AT_CHECK([chmod u+w $file], 0)
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| 34 |
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| 35 | AT_CHECK([../../molecuilder -i $file --correct-bonddegree --select-molecule-by-id 0 --select-molecules-atoms -f $FILENAME --order 1 --distance $DISTANCE --DoCyclesFull 1 --output-types mpqc pcp pdb], 0, [stdout], [stderr])
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| 36 | AT_CHECK([ls ${FILENAME}*.conf | wc -l | awk '{print $1}'], 0, [stdout], [ignore])
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| 37 | AT_CHECK([test $FragNo == `cat stdout`], 0, [ignore], [ignore])
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| 38 | AT_CHECK([ls ${FILENAME}*.pdb | wc -l | awk '{print $1}'], 0, [stdout], [ignore])
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| 39 | AT_CHECK([test $FragNo == `cat stdout`], 0, [ignore], [ignore])
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| 40 | AT_CHECK([ls ${FILENAME}*.in | wc -l | awk '{print $1}'], 0, [stdout], [ignore])
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| 41 | AT_CHECK([test $FragNo == `cat stdout`], 0, [ignore], [ignore])
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| 42 |
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| 43 | # check cycles just have six non-hydrogen
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| 44 | let i=$FragNo-$CycleNo
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| 45 | while test $i -lt $FragNo; do
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| 46 | AT_CHECK([grep -c "^HETATM.*C 0" ${FILENAME}`printf %02d $i`.pdb], 0, [stdout], [ignore])
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| 47 | AT_CHECK([test 6 == `cat stdout`], 0, [ignore], [ignore])
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| 48 | let i=$i+1
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| 49 | done
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| 50 |
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| 51 | AT_CLEANUP
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| 52 |
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