source: tests/GuiChecks/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at@ b5bdb9

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since b5bdb9 was d50b91, checked in by Frederik Heber <heber@…>, 8 years ago

Recreated all GuiChecks.
  • Property mode set to 100644
File size: 7.2 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2016 Frederik Heber
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### parse and save state of FragmentationResultsContainer
19
20AT_SETUP([Fragmentation - parse and save fragment results])
21AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results])
22# results.dat is taken from Fragmentation/AnalyseFragmentationResults/pre/BondFragmentShortRangeResults.dat
23
24file=results_new.dat
25newfile=results_new2.dat
26
27# fails because file is missing
28AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
29AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
30AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 5, [ignore], [ignore])
31
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
33AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
34AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
35AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
36# we ignore white space changes (also missing new line on end of last line)
37AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
38 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
39 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
40 ])
41])
42
43# fails because file is already present
44AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
45AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
46AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 5, [ignore], [ignore])
47
48AT_CHECK([../../molecuilder --dry-run --parse-fragment-results $file --save-fragment-results $newfile --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
49AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
50AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
51AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
52 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
53 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
54 ])
55])
56
57AT_CLEANUP
58
59AT_SETUP([Fragmentation - parse and save fragment results with Undo])
60AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo])
61
62emptyfile=results_empty.dat
63
64AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
65AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --undo --save-fragment-results $emptyfile --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
66AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
67AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
68# we ignore white space changes (also missing new line on end of last line)
69AT_CHECK([diff -Z $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_enabled.dat], 0, [ignore], [ignore], [
70 AT_CHECK([diff -Z $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_longrange_disabled.dat], 0, [ignore], [ignore], [
71 AT_CHECK([diff -Z $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty_jobmarkt_disabled.dat], 0, [ignore], [ignore])
72 ])
73])
74
75AT_CLEANUP
76
77AT_SETUP([Fragmentation - parse and save fragment results with Redo])
78AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo redo])
79
80file=results_new.dat
81
82AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
83AT_CHECK([../../molecuilder --dry-run --parse-fragment-results results.dat --undo --redo --save-fragment-results $file --no-dry-run --store-session session-fragmentation-parse-save-fragment-results.py --session-type python], 0, [ignore], [ignore])
84AT_CHECK([grep -v "Command.*DryRun" session-fragmentation-parse-save-fragment-results.py >session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
85AT_CHECK([../../molecuilderguitest session-fragmentation-parse-save-fragment-results_new.py], 0, [ignore], [ignore])
86# we ignore white space changes (also missing new line on end of last line)
87AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_enabled.dat], 0, [ignore], [ignore], [
88 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_longrange_disabled.dat], 0, [ignore], [ignore], [
89 AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_jobmarkt_disabled.dat], 0, [ignore], [ignore])
90 ])
91])
92
93AT_CLEANUP
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