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 5 w cycles
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19 |
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20 | AT_SETUP([Fragmentations - phenanthrene order 5 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=147
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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 5 --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 | AT_CLEANUP
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44 |
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