source: tests/GuiChecks/Molecules/Copy/testsuite-molecules-copy-molecule.at@ dd6c07

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 dd6c07 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: 5.9 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### copy molecule
19
20AT_SETUP([Molecules - Copy molecule])
21AT_KEYWORDS([molecules copy-molecule])
22
23file=test-copy.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
29AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
30
31file=tensid.data
32AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
34AT_CHECK([chmod u+w $file], 0)
35AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
36AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
37AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
39
40AT_CLEANUP
41
42
43AT_SETUP([Molecules - Copy molecule with Undo])
44AT_KEYWORDS([molecules copy-molecule undo])
45
46file=test-copy.xyz
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
48AT_CHECK([chmod u+w $file], 0)
49AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
50AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
51AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-undo.xyz], 0, [ignore], [ignore])
53
54file=tensid.data
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
57AT_CHECK([chmod u+w $file], 0)
58AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
59AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
60AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
61AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data], 0, [ignore], [ignore])
62
63AT_CLEANUP
64
65
66AT_SETUP([Molecules - Copy molecule with Redo])
67AT_KEYWORDS([molecules copy-molecule redo])
68
69file=test-copy.xyz
70AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/test.xyz $file], 0)
71AT_CHECK([chmod u+w $file], 0)
72AT_CHECK([../../molecuilder --dry-run -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
73AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
74AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
75AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/test-copy.xyz], 0, [ignore], [ignore])
76
77file=tensid.data
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.data $file], 0)
79AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Copy/pre/tensid.potentials .], 0)
80AT_CHECK([chmod u+w $file], 0)
81AT_CHECK([../../molecuilder --dry-run --parse-tremolo-potentials tensid.potentials -i $file --select-molecule-by-id 0 --copy-molecule --position "0,0,10" --undo --redo --no-dry-run --store-session session-molecules-copy-molecule.py --session-type python], 0, [stdout], [stderr])
82AT_CHECK([grep -v "Command.*DryRun" session-molecules-copy-molecule.py >session-molecules-copy-molecule_new.py], 0, [ignore], [ignore])
83AT_CHECK([../../molecuilderguitest session-molecules-copy-molecule_new.py], 0, [stdout], [stderr])
84AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/Copy/post/tensid.data], 0, [ignore], [ignore])
85
86AT_CLEANUP
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