source: tests/Fragmentations/testsuite.at@ 6253ed

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 6253ed was 6253ed, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 9.1 KB
Line 
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
40AT_INIT([Molecular Builder - Fragmentation])
41AT_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
47m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order1.at)
48m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order2.at)
49m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order3.at)
50m4_include(Fragmenting/1_2-dimethoxyethane/testsuite-fragmenting-1_2-dimethoxyethane-order4.at)
51
52# fragmentation of 1_2-dimethylbenzene
53m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order1.at)
54m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order2.at)
55m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order3.at)
56m4_include(Fragmenting/1_2-dimethylbenzene/testsuite-fragmenting-1_2-dimethylbenzene-order4.at)
57
58# fragmentation of 2-methylcyclohexanone
59m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order1.at)
60m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order2.at)
61m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order3.at)
62m4_include(Fragmenting/2-methylcyclohexanone/testsuite-fragmenting-2-methylcyclohexanone-order4.at)
63
64# fragmentation of benzene
65m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order1.at)
66m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order2.at)
67m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order3.at)
68m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order4.at)
69m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order5.at)
70m4_include(Fragmenting/benzene/testsuite-fragmenting-benzene-order6.at)
71
72# fragmentation of cholesterol
73m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order1.at)
74m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order2.at)
75m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order3.at)
76m4_include(Fragmenting/cholesterol/testsuite-fragmenting-cholesterol-order4.at)
77
78# fragmentation of cycloheptane
79m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order1.at)
80m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order2.at)
81m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order3.at)
82m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order4.at)
83m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order5.at)
84m4_include(Fragmenting/cycloheptane/testsuite-fragmenting-cycloheptane-order6.at)
85
86# fragmentation of dimethyl_bromomalonate
87m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order1.at)
88m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order2.at)
89m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order3.at)
90m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order4.at)
91m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order5.at)
92m4_include(Fragmenting/dimethyl_bromomalonate/testsuite-fragmenting-dimethyl_bromomalonate-order6.at)
93
94# fragmentation of glucose
95m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order1.at)
96m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order2.at)
97m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order3.at)
98m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order4.at)
99m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order5.at)
100m4_include(Fragmenting/glucose/testsuite-fragmenting-glucose-order6.at)
101
102# fragmentation of heptan
103m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order1.at)
104m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order2.at)
105m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order3.at)
106m4_include(Fragmenting/heptan/testsuite-fragmenting-heptan-order4.at)
107
108# fragmentation of isoleucine
109m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order1.at)
110m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order2.at)
111m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order3.at)
112m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order4.at)
113m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order5.at)
114m4_include(Fragmenting/isoleucine/testsuite-fragmenting-isoleucine-order6.at)
115
116# fragmentation of neohexane
117m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order1.at)
118m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order2.at)
119m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order3.at)
120m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order4.at)
121m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order5.at)
122m4_include(Fragmenting/neohexane/testsuite-fragmenting-neohexane-order6.at)
123
124# fragmentation of N_N-dimethylacetamide
125m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order1.at)
126m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order2.at)
127m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order3.at)
128m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order4.at)
129m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order5.at)
130m4_include(Fragmenting/N_N-dimethylacetamide/testsuite-fragmenting-N_N-dimethylacetamide-order6.at)
131
132# fragmentation of proline
133m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order1.at)
134m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order2.at)
135m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order3.at)
136m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order4.at)
137m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order5.at)
138m4_include(Fragmenting/proline/testsuite-fragmenting-proline-order6.at)
139
140# fragmentation of putrescine
141m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order1.at)
142m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order2.at)
143m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order3.at)
144m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order4.at)
145m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order5.at)
146m4_include(Fragmenting/putrescine/testsuite-fragmenting-putrescine-order6.at)
147
148# fragmentation of tartaric_acid
149m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order1.at)
150m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order2.at)
151m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order3.at)
152m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order4.at)
153m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order5.at)
154m4_include(Fragmenting/tartaric_acid/testsuite-fragmenting-tartaric_acid-order6.at)
155
156# Joining of heptan
157m4_include(Joining/heptan/testsuite-joining-heptan.at)
158
159# Analyzing of heptan
160m4_include(Analyzing/heptan/testsuite-analyzing-heptan.at)
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