source: tests/Fragmentations/Makefile.am@ 88bb6b

Last change on this file since 88bb6b was ec7511, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: CyclicStructureAnalysis falsely used DFS, skipped some cycles.

  • FIX: CyclicStructureAnalysis did use DFS instead of BFS for finding cycles. Note that CyclicStructureAnalysis with coronene would find supercycles and not the smaller interconnected ones.
  • FIX: Cycles were skipped when all bonds marked cyclic, not enough. In interconnected aromatic rings, bonds may very well be marked as cyclic from earlier extraction of cycles and yet the specific cycle might not have been found yet (e.g. coronene). In this case we now check whether this particular cycle has already been extracted and only skip if so.
  • TESTFIX: added new fragmentation regression tests on some metallic systems.
  • this is mainly for regression on bond graph detection and cycle analysis.
  • Property mode set to 100644
File size: 9.8 KB
RevLine 
[740d40]1AUTOM4TE = $(SHELL) $(top_srcdir)/build-aux/missing --run autom4te
[038713]2
[aba610]3EXTRA_DIST = \
[740d40]4 testsuite.at \
5 $(TESTSUITE) \
[878044]6 analyzer.in \
[740d40]7 atlocal.in \
[878044]8 joiner.in \
[740d40]9 molecuilder.in \
[5ffa05]10 package.m4 \
[878044]11 $(srcdir)/Analyzing/heptan \
12 $(srcdir)/Fragmenting/1_2-dimethoxyethane \
13 $(srcdir)/Fragmenting/1_2-dimethylbenzene \
14 $(srcdir)/Fragmenting/2-methylcyclohexanone \
[ec7511]15 $(srcdir)/Fragmenting/anthracene \
[878044]16 $(srcdir)/Fragmenting/benzene \
17 $(srcdir)/Fragmenting/cholesterol \
[ec7511]18 $(srcdir)/Fragmenting/coronene \
[878044]19 $(srcdir)/Fragmenting/cycloheptane \
20 $(srcdir)/Fragmenting/dimethyl_bromomalonate \
21 $(srcdir)/Fragmenting/glucose \
22 $(srcdir)/Fragmenting/heptan \
23 $(srcdir)/Fragmenting/isoleucine \
[ec7511]24 $(srcdir)/Fragmenting/naphthalene \
[878044]25 $(srcdir)/Fragmenting/neohexane \
26 $(srcdir)/Fragmenting/N_N-dimethylacetamide \
[ec7511]27 $(srcdir)/Fragmenting/phenanthrene \
[878044]28 $(srcdir)/Fragmenting/proline \
29 $(srcdir)/Fragmenting/putrescine \
30 $(srcdir)/Fragmenting/tartaric_acid \
31 $(srcdir)/Joining/heptan
[740d40]32
33TESTSUITE = $(srcdir)/testsuite
34
35DISTCLEANFILES = atconfig
36
37TESTSCRIPTS = \
[878044]38 Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at \
39 Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at \
40 Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at \
41 Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at \
42 Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at \
43 Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at \
44 Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at \
45 Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at \
46 Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at \
47 Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at \
48 Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at \
49 Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at \
[ec7511]50 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order1.at \
51 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order2.at \
52 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order3.at \
53 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order4.at \
54 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order5.at \
55 Fragmenting/anthracene/testsuite-fragmenting-anthracene-order6.at \
[878044]56 Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at \
57 Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at \
58 Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at \
59 Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at \
60 Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at \
61 Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at \
62 Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at \
63 Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at \
64 Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at \
65 Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at \
[ec7511]66 Fragmenting/coronene/testsuite-fragmenting-coronene-order1.at \
67 Fragmenting/coronene/testsuite-fragmenting-coronene-order2.at \
68 Fragmenting/coronene/testsuite-fragmenting-coronene-order3.at \
69 Fragmenting/coronene/testsuite-fragmenting-coronene-order4.at \
70 Fragmenting/coronene/testsuite-fragmenting-coronene-order5.at \
71 Fragmenting/coronene/testsuite-fragmenting-coronene-order6.at \
[878044]72 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at \
73 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at \
74 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at \
75 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at \
76 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at \
77 Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at \
78 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at \
79 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at \
80 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at \
81 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at \
82 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at \
83 Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at \
84 Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at \
85 Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at \
86 Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at \
87 Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at \
88 Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at \
89 Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at \
90 Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at \
91 Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at \
92 Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at \
93 Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at \
94 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at \
95 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at \
96 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at \
97 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at \
98 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at \
99 Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at \
[ec7511]100 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order1.at \
101 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order2.at \
102 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order3.at \
103 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order4.at \
104 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order5.at \
105 Fragmenting/naphthalene/testsuite-fragmenting-naphthalene-order6.at \
[878044]106 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at \
107 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at \
108 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at \
109 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at \
110 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at \
111 Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at \
112 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at \
113 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at \
114 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at \
115 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at \
116 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at \
117 Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at \
[ec7511]118 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order1.at \
119 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order2.at \
120 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order3.at \
121 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order4.at \
122 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order5.at \
123 Fragmenting/phenanthrene/testsuite-fragmenting-phenanthrene-order6.at \
[878044]124 Fragmenting/proline/testsuite-fragmenting-proline-order1.at \
125 Fragmenting/proline/testsuite-fragmenting-proline-order2.at \
126 Fragmenting/proline/testsuite-fragmenting-proline-order3.at \
127 Fragmenting/proline/testsuite-fragmenting-proline-order4.at \
128 Fragmenting/proline/testsuite-fragmenting-proline-order5.at \
129 Fragmenting/proline/testsuite-fragmenting-proline-order6.at \
130 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at \
131 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at \
132 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at \
133 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at \
134 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at \
135 Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at \
136 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at \
137 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at \
138 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at \
139 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at \
140 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at \
141 Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at \
142 Joining/heptan/testsuite-joining-heptan.at \
143 Analyzing/heptan/testsuite-analyzing-heptan.at
[740d40]144
145max_jobs = 4
146
147check-local: atconfig atlocal $(TESTSUITE)
148 nrjobs=; \
149 for flag in $$MAKEFLAGS; do \
150 case $$flag in \
151 --* | =*=) ;; \
152 *j*) nrjobs="-j$(max_jobs)" ;; \
153 esac; \
154 done; \
[e85333]155 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
[740d40]156
157installcheck-local: atconfig atlocal $(TESTSUITE)
[50e4e5]158 nrjobs=; \
159 for flag in $$MAKEFLAGS; do \
160 case $$flag in \
161 --* | =*=) ;; \
162 *j*) nrjobs="-j$(max_jobs)" ;; \
163 esac; \
164 done; \
165 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(bindir)' $(TESTSUITEFLAGS)
[740d40]166
167clean-local:
168 test ! -f '$(TESTSUITE)' || \
169 $(SHELL) '$(TESTSUITE)' --clean
170
171AUTOTEST = $(AUTOM4TE) --language=autotest
172$(TESTSUITE): $(srcdir)/testsuite.at package.m4 $(TESTSCRIPTS)
173 $(AUTOTEST) -I '$(srcdir)' -o $@.tmp $@.at
174 mv $@.tmp $@
175
176# The `:;' works around a Bash 3.2 bug when the output is not writeable.
177package.m4: $(top_srcdir)/configure.ac
178 :;{ \
179 echo '# Signature of the current package.' && \
180 echo 'm4_define([AT_PACKAGE_NAME], [@PACKAGE_NAME@])' && \
181 echo 'm4_define([AT_PACKAGE_TARNAME], [@PACKAGE_TARNAME@])' && \
182 echo 'm4_define([AT_PACKAGE_VERSION], [@PACKAGE_VERSION@])' && \
183 echo 'm4_define([AT_PACKAGE_STRING], [@PACKAGE_STRING@])' && \
184 echo 'm4_define([AT_PACKAGE_BUGREPORT], [@PACKAGE_BUGREPORT@])'; \
[5ffa05]185 } >'package.m4'
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