| [6253ed] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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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 | #
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| 19 | # MoleCuilder - creates and alters molecular systems
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| 20 | # Copyright (C) 2008-2012 University of Bonn
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| 21 | #
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| 22 | # This program is free software: you can redistribute it and/or modify
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| 23 | # it under the terms of the GNU General Public License as published by
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| 24 | # the Free Software Foundation, either version 3 of the License, or
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| 25 | # (at your option) any later version.
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| 26 | #
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| 27 | # This program is distributed in the hope that it will be useful,
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| 28 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 29 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 30 | # GNU General Public License for more details.
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| 31 | #
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| 32 | # You should have received a copy of the GNU General Public License
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| 33 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 34 | #
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| [7811bf] | 35 | ### fragment the molecule and check the number of configs
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| 36 |
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| 37 | AT_SETUP([Fragmentation - Fragmentation])
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| [e611dc] | 38 | AT_KEYWORDS([fragmentation fragment-molecule])
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| [23b0c2] | 39 |
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| 40 | file=test.conf
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| [7db9bd] | 41 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/pre/test.conf $file], 0)
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| [c8b17b] | 42 | AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
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| [99b0dc] | 43 | AT_CHECK([../../molecuilder -i $file -v 1 -I --select-molecule-by-id 0 -f ./BondFragment --distance 1.55 --order 2 --output-types "pcp"], 0, [ignore], [ignore])
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| [7db9bd] | 44 | #AT_CHECK([diff BondFragment0.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment0.conf], 0, [ignore], [ignore])
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| 45 | #AT_CHECK([diff BondFragment1.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment1.conf], 0, [ignore], [ignore])
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| 46 | #AT_CHECK([diff BondFragment2.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment2.conf], 0, [ignore], [ignore])
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| 47 | #AT_CHECK([diff BondFragment3.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment3.conf], 0, [ignore], [ignore])
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| 48 | #AT_CHECK([diff BondFragment4.conf ${abs_top_srcdir}/tests/regression/Fragmentation/FragmentMolecule/post/BondFragment4.conf], 0, [ignore], [ignore])
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| [7811bf] | 49 | AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5
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| 50 | ], [ignore])
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| [23b0c2] | 51 |
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| [7811bf] | 52 | AT_CLEANUP
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