| [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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| [740d40] | 35 | # Process with auto#m4te to create an -*- Autotest -*- test suite.
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| 36 | #
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| 37 | # see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
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| 38 | # In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
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| 39 |
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| [6a5108] | 40 | AT_INIT([Molecular Builder - Fragmentation])
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| [740d40] | 41 | AT_TESTED(diff grep egrep fgrep)
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| 42 |
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| 43 | # Use colored output with new-enough Autotest.
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| [8e2779] | 44 | m4_ifdef([AT_COLOR_TESTS], [AT_COLOR_TESTS])
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| [740d40] | 45 |
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| 46 | # fragmentation of 1_2-dimethoxyethane
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| [878044] | 47 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
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| 48 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
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| 49 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
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| 50 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
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| [740d40] | 51 |
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| 52 | # fragmentation of 1_2-dimethylbenzene
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| [878044] | 53 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
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| 54 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
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| 55 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
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| 56 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
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| [740d40] | 57 |
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| 58 | # fragmentation of 2-methylcyclohexanone
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| [878044] | 59 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
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| 60 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
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| 61 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
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| 62 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
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| [740d40] | 63 |
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| [ec7511] | 64 | # fragmentation of anthracene
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| 65 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order1.at)
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| 66 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order2.at)
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| 67 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order3.at)
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| 68 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order4.at)
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| 69 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order5.at)
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| 70 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order6.at)
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| 71 |
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| [740d40] | 72 | # fragmentation of benzene
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| [878044] | 73 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
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| 74 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
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| 75 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
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| 76 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
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| 77 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
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| 78 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
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| [740d40] | 79 |
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| 80 | # fragmentation of cholesterol
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| [878044] | 81 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
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| 82 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
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| 83 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
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| 84 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
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| [740d40] | 85 |
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| [ec7511] | 86 | # fragmentation of coronene
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| 87 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order1.at)
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| 88 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order2.at)
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| 89 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order3.at)
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| 90 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order4.at)
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| 91 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order5.at)
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| 92 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order6.at)
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| 93 |
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| [740d40] | 94 | # fragmentation of cycloheptane
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| [878044] | 95 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
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| 96 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
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| 97 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
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| 98 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
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| 99 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
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| 100 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
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| [740d40] | 101 |
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| 102 | # fragmentation of dimethyl_bromomalonate
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| [878044] | 103 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
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| 104 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
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| 105 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
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| 106 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
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| 107 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
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| 108 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
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| [740d40] | 109 |
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| 110 | # fragmentation of glucose
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| [878044] | 111 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
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| 112 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
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| 113 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
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| 114 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
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| 115 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
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| 116 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
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| [740d40] | 117 |
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| 118 | # fragmentation of heptan
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| [878044] | 119 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
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| 120 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
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| 121 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
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| 122 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
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| [740d40] | 123 |
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| 124 | # fragmentation of isoleucine
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| [878044] | 125 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
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| 126 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
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| 127 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
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| 128 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
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| 129 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
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| 130 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
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| [740d40] | 131 |
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| [ec7511] | 132 | # fragmentation of naphthalene
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| 133 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order1.at)
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| 134 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order2.at)
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| 135 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order3.at)
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| 136 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order4.at)
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| 137 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order5.at)
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| 138 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order6.at)
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| 139 |
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| [740d40] | 140 | # fragmentation of neohexane
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| [878044] | 141 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
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| 142 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
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| 143 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
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| 144 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
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| 145 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
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| 146 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
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| [740d40] | 147 |
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| 148 | # fragmentation of N_N-dimethylacetamide
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| [878044] | 149 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
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| 150 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
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| 151 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
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| 152 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
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| 153 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
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| 154 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
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| [740d40] | 155 |
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| [ec7511] | 156 | # fragmentation of phenanthrene
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| 157 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order1.at)
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| 158 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order2.at)
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| 159 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order3.at)
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| 160 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order4.at)
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| 161 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order5.at)
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| 162 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order6.at)
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| 163 |
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| [740d40] | 164 | # fragmentation of proline
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| [878044] | 165 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
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| 166 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
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| 167 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
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| 168 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
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| 169 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
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| 170 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
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| [740d40] | 171 |
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| 172 | # fragmentation of putrescine
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| [878044] | 173 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
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| 174 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
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| 175 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
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| 176 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
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| 177 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
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| 178 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
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| [740d40] | 179 |
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| 180 | # fragmentation of tartaric_acid
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| [878044] | 181 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
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| 182 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
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| 183 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
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| 184 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
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| 185 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
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| 186 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
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