source: tests/GuiChecks/Domain/RepeatBox/testsuite-domain-repeat-box.at@ b2eeaf

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 Candidate_v1.7.0 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 b2eeaf was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 13.8 KB
RevLine 
[dd6c07]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### duplicating box
19
20AT_SETUP([Domain - duplicating box])
21AT_KEYWORDS([domain repeat-box])
22
23file=test.conf
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
25AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
26AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 1 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
29AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
30AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
31AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
32
33file=test-x.conf
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
35AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
36AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 2 1 1 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
37AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
39AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
40AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
41AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
42
43file=test-y.conf
44AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
45AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
46AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 2 1 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
47AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
48AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
49AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
50AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
51AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
52
53file=test-z.conf
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
55AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
56AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 2 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
57AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
58AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
59AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
60AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
61AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
62
63file=ec.data
64AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
65AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
67AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
68AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
69AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
70
71AT_CLEANUP
72
73
74AT_SETUP([Domain - duplicating box with Undo])
75AT_KEYWORDS([domain repeat-box undo])
76
77file=test.conf
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
79AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
80AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 1 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
81AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
82AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
83AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
84AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
85AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
86
87file=test-x.conf
88AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
89AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
90AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 2 1 1 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
91AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
92AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
93AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
94AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
95AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
96
97file=test-y.conf
98AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
99AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
100AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 2 1 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
101AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
102AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
103AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
104AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
105AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
106
107file=test-z.conf
108AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
109AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
110AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 2 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
111AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
112AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
113AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
114AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-undo.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
115AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
116
117file=ec.data
118AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
119AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
120AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
121AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
122AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
123AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
124
125AT_CLEANUP
126
127
128AT_SETUP([Domain - duplicating box with Redo])
129AT_KEYWORDS([domain repeat-box redo])
130
131file=test.conf
132AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
133AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
134AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 1 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
135AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
136AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
137AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
138AT_CHECK([file=test.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
139AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
140
141file=test-x.conf
142AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
143AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
144AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 2 1 1 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
145AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
146AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
147AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
148AT_CHECK([file=test-x.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-x.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
149AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
150
151file=test-y.conf
152AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
153AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
154AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 2 1 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
155AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
156AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
157AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
158AT_CHECK([file=test-y.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-y.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
159AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
160
161file=test-z.conf
162AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
163AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
164AT_CHECK([../../molecuilder --dry-run -i $file -o xyz -d 1 1 2 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
165AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
166AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
167AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
168AT_CHECK([file=test-z.xyz;sort -n ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/test-z.xyz | grep -v "Created by" >$file-sorted2], 0, [ignore], [ignore])
169AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
170
171file=ec.data
172AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
173AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
174AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo --no-dry-run --store-session session-domain-repeat-box.py --session-type python], 0, [stdout], [stderr])
175AT_CHECK([grep -v "Command.*DryRun" session-domain-repeat-box.py >session-domain-repeat-box_new.py], 0, [ignore], [ignore])
176AT_CHECK([../../molecuilderguitest session-domain-repeat-box_new.py], 0, [stdout], [stderr])
177AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
178
179AT_CLEANUP
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