1 | #
|
---|
2 | # MoleCuilder - creates and alters molecular systems
|
---|
3 | # Copyright (C) 2008-2012 University of Bonn
|
---|
4 | #
|
---|
5 | # This program is free software: you can redistribute it and/or modify
|
---|
6 | # it under the terms of the GNU General Public License as published by
|
---|
7 | # the Free Software Foundation, either version 3 of the License, or
|
---|
8 | # (at your option) any later version.
|
---|
9 | #
|
---|
10 | # This program is distributed in the hope that it will be useful,
|
---|
11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
---|
12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
---|
13 | # GNU General Public License for more details.
|
---|
14 | #
|
---|
15 | # You should have received a copy of the GNU General Public License
|
---|
16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
---|
17 | #
|
---|
18 | #
|
---|
19 | # MoleCuilder - creates and alters molecular systems
|
---|
20 | # Copyright (C) 2008-2012 University of Bonn
|
---|
21 | #
|
---|
22 | # This program is free software: you can redistribute it and/or modify
|
---|
23 | # it under the terms of the GNU General Public License as published by
|
---|
24 | # the Free Software Foundation, either version 3 of the License, or
|
---|
25 | # (at your option) any later version.
|
---|
26 | #
|
---|
27 | # This program is distributed in the hope that it will be useful,
|
---|
28 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
---|
29 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
---|
30 | # GNU General Public License for more details.
|
---|
31 | #
|
---|
32 | # You should have received a copy of the GNU General Public License
|
---|
33 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
---|
34 | #
|
---|
35 | # Process with auto#m4te to create an -*- Autotest -*- test suite.
|
---|
36 | #
|
---|
37 | # see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
|
---|
38 | # In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
|
---|
39 |
|
---|
40 | AT_INIT([Molecular Builder - Fragmentation])
|
---|
41 | AT_TESTED(diff grep egrep fgrep)
|
---|
42 |
|
---|
43 | # Use colored output with new-enough Autotest.
|
---|
44 | #m4_ifdef([AT_COLOR_TESTS], [AT_COLOR_TESTS])
|
---|
45 |
|
---|
46 | # fragmentation of 1_2-dimethoxyethane
|
---|
47 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
|
---|
48 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
|
---|
49 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
|
---|
50 | m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
|
---|
51 |
|
---|
52 | # fragmentation of 1_2-dimethylbenzene
|
---|
53 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
|
---|
54 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
|
---|
55 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
|
---|
56 | m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
|
---|
57 |
|
---|
58 | # fragmentation of 2-methylcyclohexanone
|
---|
59 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
|
---|
60 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
|
---|
61 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
|
---|
62 | m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
|
---|
63 |
|
---|
64 | # fragmentation of anthracene
|
---|
65 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order1.at)
|
---|
66 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order2.at)
|
---|
67 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order3.at)
|
---|
68 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order4.at)
|
---|
69 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order5.at)
|
---|
70 | m4_include(Fragmenting/anthracene/testsuite-fragmenting-anthracene-order6.at)
|
---|
71 |
|
---|
72 | # fragmentation of benzene
|
---|
73 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
|
---|
74 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
|
---|
75 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
|
---|
76 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
|
---|
77 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
|
---|
78 | m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
|
---|
79 |
|
---|
80 | # fragmentation of cholesterol
|
---|
81 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
|
---|
82 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
|
---|
83 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
|
---|
84 | m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
|
---|
85 |
|
---|
86 | # fragmentation of coronene
|
---|
87 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order1.at)
|
---|
88 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order2.at)
|
---|
89 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order3.at)
|
---|
90 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order4.at)
|
---|
91 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order5.at)
|
---|
92 | m4_include(Fragmenting/coronene/testsuite-fragmenting-coronene-order6.at)
|
---|
93 |
|
---|
94 | # fragmentation of cycloheptane
|
---|
95 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
|
---|
96 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
|
---|
97 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
|
---|
98 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
|
---|
99 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
|
---|
100 | m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
|
---|
101 |
|
---|
102 | # fragmentation of dimethyl_bromomalonate
|
---|
103 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
|
---|
104 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
|
---|
105 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
|
---|
106 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
|
---|
107 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
|
---|
108 | m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
|
---|
109 |
|
---|
110 | # fragmentation of glucose
|
---|
111 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
|
---|
112 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
|
---|
113 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
|
---|
114 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
|
---|
115 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
|
---|
116 | m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
|
---|
117 |
|
---|
118 | # fragmentation of heptan
|
---|
119 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
|
---|
120 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
|
---|
121 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
|
---|
122 | m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
|
---|
123 |
|
---|
124 | # fragmentation of isoleucine
|
---|
125 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
|
---|
126 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
|
---|
127 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
|
---|
128 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
|
---|
129 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
|
---|
130 | m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
|
---|
131 |
|
---|
132 | # fragmentation of naphthalene
|
---|
133 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order1.at)
|
---|
134 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order2.at)
|
---|
135 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order3.at)
|
---|
136 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order4.at)
|
---|
137 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order5.at)
|
---|
138 | m4_include(Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order6.at)
|
---|
139 |
|
---|
140 | # fragmentation of neohexane
|
---|
141 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
|
---|
142 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
|
---|
143 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
|
---|
144 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
|
---|
145 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
|
---|
146 | m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
|
---|
147 |
|
---|
148 | # fragmentation of N_N-dimethylacetamide
|
---|
149 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
|
---|
150 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
|
---|
151 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
|
---|
152 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
|
---|
153 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
|
---|
154 | m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
|
---|
155 |
|
---|
156 | # fragmentation of phenanthrene
|
---|
157 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order1.at)
|
---|
158 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order2.at)
|
---|
159 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order3.at)
|
---|
160 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order4.at)
|
---|
161 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order5.at)
|
---|
162 | m4_include(Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order6.at)
|
---|
163 |
|
---|
164 | # fragmentation of proline
|
---|
165 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
|
---|
166 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
|
---|
167 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
|
---|
168 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
|
---|
169 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
|
---|
170 | m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
|
---|
171 |
|
---|
172 | # fragmentation of putrescine
|
---|
173 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
|
---|
174 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
|
---|
175 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
|
---|
176 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
|
---|
177 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
|
---|
178 | m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
|
---|
179 |
|
---|
180 | # fragmentation of tartaric_acid
|
---|
181 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
|
---|
182 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
|
---|
183 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
|
---|
184 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
|
---|
185 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
|
---|
186 | m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
|
---|