source: tests/Fragmentations/Makefile.am@ bf0ff3

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since bf0ff3 was ec7511, checked in by Frederik Heber <heber@…>, 11 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
Line 
1AUTOM4TE = $(SHELL) $(top_srcdir)/build-aux/missing --run autom4te
2
3EXTRA_DIST = \
4 testsuite.at \
5 $(TESTSUITE) \
6 analyzer.in \
7 atlocal.in \
8 joiner.in \
9 molecuilder.in \
10 package.m4 \
11 $(srcdir)/Analyzing/heptan \
12 $(srcdir)/Fragmenting/1_2-dimethoxyethane \
13 $(srcdir)/Fragmenting/1_2-dimethylbenzene \
14 $(srcdir)/Fragmenting/2-methylcyclohexanone \
15 $(srcdir)/Fragmenting/anthracene \
16 $(srcdir)/Fragmenting/benzene \
17 $(srcdir)/Fragmenting/cholesterol \
18 $(srcdir)/Fragmenting/coronene \
19 $(srcdir)/Fragmenting/cycloheptane \
20 $(srcdir)/Fragmenting/dimethyl_bromomalonate \
21 $(srcdir)/Fragmenting/glucose \
22 $(srcdir)/Fragmenting/heptan \
23 $(srcdir)/Fragmenting/isoleucine \
24 $(srcdir)/Fragmenting/naphthalene \
25 $(srcdir)/Fragmenting/neohexane \
26 $(srcdir)/Fragmenting/N_N-dimethylacetamide \
27 $(srcdir)/Fragmenting/phenanthrene \
28 $(srcdir)/Fragmenting/proline \
29 $(srcdir)/Fragmenting/putrescine \
30 $(srcdir)/Fragmenting/tartaric_acid \
31 $(srcdir)/Joining/heptan
32
33TESTSUITE = $(srcdir)/testsuite
34
35DISTCLEANFILES = atconfig
36
37TESTSCRIPTS = \
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 \
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 \
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 \
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 \
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 \
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 \
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 \
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 \
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
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; \
155 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(abs_top_builddir)/src' $(TESTSUITEFLAGS)
156
157installcheck-local: atconfig atlocal $(TESTSUITE)
158 nrjobs=; \
159 for flag in $$MAKEFLAGS; do \
160 case $$flag in \
161 --* | =*=) ;; \
162 *j*) nrjobs="-j$(max_jobs)" ;; \
163 esac; \
164 done; \
165 $(SHELL) '$(TESTSUITE)' $$nrjobs AUTOTEST_PATH='$(bindir)' $(TESTSUITEFLAGS)
166
167clean-local:
168 test ! -f '$(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@])'; \
185 } >'package.m4'
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