source: tests/GuiChecks/Selection/Atoms/AtomByElement/testsuite-selection-unselect-atoms-by-element.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: 6.2 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### 5. (un)select atoms by element
19
20
21# select element by atomic number: 1, 4
22AT_SETUP([Unselection - All atoms with specific element by atomic number])
23AT_KEYWORDS([unselection atom element unselect-atom-by-element])
24
25file=test-H_present.xyz
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
27AT_CHECK([chmod u+w $file], 0)
28AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
29AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
30AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
31AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
32
33file=test-Be_present.xyz
34AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
35AT_CHECK([chmod u+w $file], 0)
36AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
37AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
39AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
40
41AT_CLEANUP
42
43
44AT_SETUP([Unselection - All atoms with specific element by symbol with Undo])
45AT_KEYWORDS([unselection atom element unselect-atom-by-element undo])
46
47file=test.xyz
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
51AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
52AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
53AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
54
55file=test.xyz
56AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
57AT_CHECK([chmod u+w $file], 0)
58AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
59AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
60AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
61AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/empty.xyz], 0, [ignore], [ignore])
62
63AT_CLEANUP
64
65AT_SETUP([Unselection - All atoms with specific element by symbol with Redo])
66AT_KEYWORDS([unselection atom element unselect-atom-by-element redo])
67
68file=test-H_present.xyz
69AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
70AT_CHECK([chmod u+w $file], 0)
71AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 1 --undo --redo -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
72AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
73AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
74AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-H_present.xyz], 0, [ignore], [ignore])
75
76file=test-Be_present.xyz
77AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/pre/test.xyz $file], 0)
78AT_CHECK([chmod u+w $file], 0)
79AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-all-atoms --unselect-atom-by-element 4 --undo --redo -r --no-dry-run --store-session session-selection-unselect-atoms-by-element.py --session-type python], 0, [stdout], [stderr])
80AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-atoms-by-element.py >session-selection-unselect-atoms-by-element_new.py], 0, [ignore], [ignore])
81AT_CHECK([../../molecuilderguitest session-selection-unselect-atoms-by-element_new.py], 0, [stdout], [stderr])
82AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByElement/post/test-Be_present.xyz], 0, [ignore], [ignore])
83
84AT_CLEANUP
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