source: tests/GuiChecks/Selection/Atoms/AllAtomsOfMolecule/testsuite-selection-unselect-all-atoms-of-molecule.at@ 72b467

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 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_IntegrationTest 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 72b467 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: 6.4 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### 4. (un)select all atoms of molecule
19
20
21AT_SETUP([Unselection - All atoms of selected molecules])
22AT_KEYWORDS([unselection unselect-molecules-atoms])
23
24file=molecule0.xyz
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
28AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
29AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
30AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
31
32file=molecule1.xyz
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
34AT_CHECK([chmod u+w $file], 0)
35AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
36AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
37AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
38AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
39
40AT_CLEANUP
41
42
43AT_SETUP([Unselection - All atoms of selected molecules with Undo])
44AT_KEYWORDS([unselection unselect-molecules-atoms undo])
45
46file=molecule0.xyz
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
48AT_CHECK([chmod u+w $file], 0)
49AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
50AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
51AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
52AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
53
54file=molecule1.xyz
55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
56AT_CHECK([chmod u+w $file], 0)
57AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
58AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
59AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
60AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/empty.xyz], 0, [ignore], [ignore])
61
62AT_CLEANUP
63
64
65AT_SETUP([Unselection - All atoms of selected molecules with Redo])
66AT_KEYWORDS([unselection unselect-molecules-atoms redo])
67
68file=molecule0.xyz
69AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
70AT_CHECK([chmod u+w $file], 0)
71AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 0 --unselect-molecules-atoms --undo --redo -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
72AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
73AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
74AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule0.xyz], 0, [ignore], [ignore])
75
76file=molecule1.xyz
77AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/pre/test.xyz $file], 0)
78AT_CHECK([chmod u+w $file], 0)
79AT_CHECK([../../molecuilder --dry-run -i $file -v 3 -I --select-all-atoms --select-molecule-by-id 1 --unselect-molecules-atoms --undo --redo -r --no-dry-run --store-session session-selection-unselect-all-atoms-of-molecule.py --session-type python], 0, [stdout], [stderr])
80AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-all-atoms-of-molecule.py >session-selection-unselect-all-atoms-of-molecule_new.py], 0, [ignore], [ignore])
81AT_CHECK([../../molecuilderguitest session-selection-unselect-all-atoms-of-molecule_new.py], 0, [stdout], [stderr])
82AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AllAtomsOfMolecule/post/molecule1.xyz], 0, [ignore], [ignore])
83
84AT_CLEANUP
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