| 1 | AT_BANNER([MoleCuilder - Fragmentation and Re-fragmentation test])
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| 2 | # 1. check config
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| 3 | AT_SETUP([Fragmentation - Checking present config])
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| 4 | AT_KEYWORDS([fragmentation])
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| 5 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/1/pre/test.conf .], 0)
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| 6 | AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4 8.532785963 4.787886018 2.645886050 0 # molecule nr 6
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| 7 | ], [ignore])
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| 8 | AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
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| 9 | AT_CLEANUP
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| 10 |
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| 11 | # 2. fragment the molecule and check the number of configs
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| 12 | AT_SETUP([Fragmentation - Fragmentation])
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| 13 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/2/pre/test.conf .], 0)
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| 14 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore])
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| 15 | AT_CHECK([ls -l BondFragment*.conf | wc -l], 0, [5
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| 16 | ], [ignore])
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| 17 | AT_CLEANUP
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| 18 |
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| 19 | # 3. check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
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| 20 | # NOTE: Result code of 2 is not returned if "-v 1" is missing, then sequence of atoms is changed all the time and Adjacency files never match.
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| 21 | AT_SETUP([Fragmentation - BROKEN: Fragmentation is at MaxOrder])
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| 22 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Fragmentation/3/pre/test.conf .], 0)
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| 23 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], 0, [ignore], [ignore])
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| 24 | AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -v 1 -f ./BondFragment --molecule-by-id 0 --distance 1.55 --order 2], [ignore], [ignore], [ignore])
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| 25 | AT_CLEANUP
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