source: tests/regression/Domain/RepeatBox/testsuite-domain-repeat-box.at@ f856ec

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator 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_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since f856ec was 2fe4a5, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: Changed all parse-tremolo-potential calls to parse-particle-parameters.

  • also in boxmaker.py.in.
  • Property mode set to 100644
File size: 10.3 KB
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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 -i $file -o xyz -d 1 1 1], 0, [stdout], [stderr])
27AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
28AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
29AT_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])
30AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
31
32file=test-x.conf
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
34AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
35AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1], 0, [stdout], [stderr])
36AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
37AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
38AT_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])
39AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
40
41file=test-y.conf
42AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
43AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
44AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1], 0, [stdout], [stderr])
45AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
46AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
47AT_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])
48AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
49
50file=test-z.conf
51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
52AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2], 0, [stdout], [stderr])
54AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
55AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
56AT_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])
57AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
58
59file=ec.data
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
61AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
62AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2], 0, [stdout], [stderr])
63AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
64AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
65
66AT_CLEANUP
67
68
69AT_SETUP([Domain - duplicating box with Undo])
70AT_KEYWORDS([domain repeat-box undo])
71
72file=test.conf
73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
74AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
75AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo], 0, [stdout], [stderr])
76AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
77AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
78AT_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])
79AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
80
81file=test-x.conf
82AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
83AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
84AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo], 0, [stdout], [stderr])
85AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
86AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
87AT_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])
88AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
89
90file=test-y.conf
91AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
92AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
93AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo], 0, [stdout], [stderr])
94AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
95AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
96AT_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])
97AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
98
99file=test-z.conf
100AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
101AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
102AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo], 0, [stdout], [stderr])
103AT_CHECK([fgrep "Box domain restored to" stdout], 0, [ignore], [ignore])
104AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
105AT_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])
106AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
107
108file=ec.data
109AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
110AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
111AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo], 0, [stdout], [stderr])
112AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
113AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/$file], 0, [ignore], [ignore])
114
115AT_CLEANUP
116
117
118AT_SETUP([Domain - duplicating box with Redo])
119AT_KEYWORDS([domain repeat-box redo])
120
121file=test.conf
122AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
123AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
124AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 1 --undo --redo], 0, [stdout], [stderr])
125AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
126AT_CHECK([file=test.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
127AT_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])
128AT_CHECK([file=test.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
129
130file=test-x.conf
131AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
132AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
133AT_CHECK([../../molecuilder -i $file -o xyz -d 2 1 1 --undo --redo], 0, [stdout], [stderr])
134AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
135AT_CHECK([file=test-x.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
136AT_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])
137AT_CHECK([file=test-x.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
138
139file=test-y.conf
140AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
141AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
142AT_CHECK([../../molecuilder -i $file -o xyz -d 1 2 1 --undo --redo], 0, [stdout], [stderr])
143AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
144AT_CHECK([file=test-y.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
145AT_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])
146AT_CHECK([file=test-y.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
147
148file=test-z.conf
149AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/test.conf $file], 0)
150AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
151AT_CHECK([../../molecuilder -i $file -o xyz -d 1 1 2 --undo --redo], 0, [stdout], [stderr])
152AT_CHECK([fgrep "Box domain is again" stdout], 0, [ignore], [ignore])
153AT_CHECK([file=test-z.xyz;sort -n $file | grep -v "Created by" >$file-sorted], 0, [ignore], [ignore])
154AT_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])
155AT_CHECK([file=test-z.xyz; diff $file-sorted $file-sorted2], 0, [ignore], [ignore])
156
157file=ec.data
158AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/pre/ec.* .], 0)
159AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
160AT_CHECK([../../molecuilder --parse-particle-parameters ec.potentials -i $file -o tremolo -d 2 2 2 --undo --redo], 0, [stdout], [stderr])
161AT_CHECK([fgrep "Box domain is now" stdout], 0, [ignore], [ignore])
162AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Domain/RepeatBox/post/$file], 0, [ignore], [ignore])
163
164AT_CLEANUP
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