source: tests/regression/Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at@ 73a5f7

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults 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 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 Fixes 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 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 SaturateAtoms_findBestMatching SaturateAtoms_singleDegree 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 73a5f7 was 73a5f7, checked in by Frederik Heber <heber@…>, 9 years ago

Added parsing and saving of fragment results container state.

  • TEST: Added regression test on saving and parsing results, including undo and redo tests.
  • DOCU: Both actions are fully documented.
  • Property mode set to 100644
File size: 3.2 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
23file=results_new.dat
24newfile=results_new2.dat
25
26# fails because file is missing
27AT_CHECK([../../molecuilder --parse-fragment-results $file --save-fragment-results $file], 5, [ignore], [ignore])
28
29AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
30AT_CHECK([../../molecuilder --parse-fragment-results results.dat --save-fragment-results $file], 0, [ignore], [ignore])
31# we ignore white space changes (also missing new line on end of last line)
32AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat], 0, [ignore], [ignore])
33
34# fails because file is already present
35AT_CHECK([../../molecuilder --parse-fragment-results $file --save-fragment-results $file], 5, [ignore], [ignore])
36
37AT_CHECK([../../molecuilder --parse-fragment-results $file --save-fragment-results $newfile], 0, [ignore], [ignore])
38AT_CHECK([diff -Z $file $newfile], 0, [ignore], [ignore])
39
40AT_CLEANUP
41
42AT_SETUP([Fragmentation - parse and save fragment results with Undo])
43AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo])
44
45emptyfile=results_empty.dat
46
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
48AT_CHECK([../../molecuilder --parse-fragment-results results.dat --undo --save-fragment-results $emptyfile], 0, [ignore], [ignore])
49# we ignore white space changes (also missing new line on end of last line)
50AT_CHECK([diff -Z $emptyfile ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/post/results_empty.dat], 0, [ignore], [ignore])
51
52AT_CLEANUP
53
54AT_SETUP([Fragmentation - parse and save fragment results with Redo])
55AT_KEYWORDS([fragmentation parse-fragment-results save-fragment-results undo redo])
56
57file=results_new.dat
58
59AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat results.dat], 0)
60AT_CHECK([../../molecuilder --parse-fragment-results results.dat --undo --redo --save-fragment-results $file], 0, [ignore], [ignore])
61# we ignore white space changes (also missing new line on end of last line)
62AT_CHECK([diff -Z $file ${abs_top_srcdir}/tests/regression/Fragmentation/ParseSaveFragmentResults/pre/results.dat], 0, [ignore], [ignore])
63
64AT_CLEANUP
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