source: tests/GuiChecks/Selection/Atoms/PopAtomSelection/testsuite-selection-pop-atom-selection.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: 4.0 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 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### 11. pop atom selection
19
20AT_SETUP([Selection - pop atom selection])
21AT_KEYWORDS([selection atom select-all-atoms pop-atom-selection select-atom-by-id])
22# go through all possible ids (0-7) and remove
23i=0
24while test $i -lt 8; do
25 file=id${i}_missing.xyz
26 # normal
27 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz $file])
28 AT_CHECK([chmod u+w $file], 0)
29 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-id ${i} --push-atom-selection --select-all-atoms --pop-atom-selection -r --no-dry-run --store-session session-selection-pop-atom-selection.py --session-type python], 0[], [ignore], [ignore])
30AT_CHECK([grep -v "Command.*DryRun" session-selection-pop-atom-selection.py >session-selection-pop-atom-selection_new.py], 0, [ignore], [ignore])
31AT_CHECK([../../molecuilderguitest session-selection-pop-atom-selection_new.py], [], [ignore], [ignore])
32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/post/id${i}_missing.xyz])
33 ((i+=1))
34done
35AT_CLEANUP
36
37
38AT_SETUP([Selection - pop atom selection with Undo])
39AT_KEYWORDS([selection atom select-all-atoms pop-atom-selection select-atom-by-id undo])
40# go through all possible ids (0-7) and remove
41i=0
42while test $i -lt 8; do
43 file=id${i}_missing.xyz
44 # undo
45 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz $file])
46 AT_CHECK([chmod u+w $file], 0)
47 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-id ${i} --push-atom-selection --select-all-atoms --pop-atom-selection --undo -r --no-dry-run --store-session session-selection-pop-atom-selection.py --session-type python], 0[], [ignore], [ignore])
48AT_CHECK([grep -v "Command.*DryRun" session-selection-pop-atom-selection.py >session-selection-pop-atom-selection_new.py], 0, [ignore], [ignore])
49AT_CHECK([../../molecuilderguitest session-selection-pop-atom-selection_new.py], [], [ignore], [ignore])
50 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/post/empty.xyz])
51 ((i+=1))
52done
53AT_CLEANUP
54
55
56AT_SETUP([Selection - pop atom selection with Redo])
57AT_KEYWORDS([selection atom select-all-atoms pop-atom-selection select-atom-by-id redo])
58# go through all possible ids (0-7) and remove
59i=0
60while test $i -lt 8; do
61 file=id${i}_missing.xyz
62 # redo
63 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/pre/test.xyz $file])
64 AT_CHECK([chmod u+w $file], 0)
65 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-id ${i} --push-atom-selection --select-all-atoms --pop-atom-selection --undo --redo -r --no-dry-run --store-session session-selection-pop-atom-selection.py --session-type python], 0[], [ignore], [ignore])
66AT_CHECK([grep -v "Command.*DryRun" session-selection-pop-atom-selection.py >session-selection-pop-atom-selection_new.py], 0, [ignore], [ignore])
67AT_CHECK([../../molecuilderguitest session-selection-pop-atom-selection_new.py], [], [ignore], [ignore])
68 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/PopAtomSelection/post/id${i}_missing.xyz])
69 ((i+=1))
70done
71AT_CLEANUP
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