source: tests/GuiChecks/Selection/Molecules/PushMoleculeSelection/testsuite-selection-push-molecule-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: 3.8 KB
Line 
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### 9. push molecule selection
19
20
21AT_SETUP([Selection - Push molecule selection])
22AT_KEYWORDS([selection molecule select-all-molecules push-molecule-selection select-molecule-by-id])
23
24regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/PushMoleculeSelection"
25srcfile=box.xyz
26testfile=test.xyz
27targetfile=water_id2_4.xyz
28AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
29AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-all-molecules --push-molecule-selection --select-molecule-by-id 2 4 -s $targetfile --no-dry-run --store-session session-selection-push-molecule-selection.py --session-type python], 0, [stdout], [stderr])
30AT_CHECK([grep -v "Command.*DryRun" session-selection-push-molecule-selection.py >session-selection-push-molecule-selection_new.py], 0, [ignore], [ignore])
31AT_CHECK([../../molecuilderguitest session-selection-push-molecule-selection_new.py], 0, [stdout], [stderr])
32AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
33
34AT_CLEANUP
35
36
37AT_SETUP([Selection - Push molecule selection with Undo])
38AT_KEYWORDS([selection molecule select-all-molecules push-molecule-selection select-molecule-by-id undo])
39
40regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/PushMoleculeSelection"
41srcfile=box.xyz
42testfile=test.xyz
43targetfile=box.xyz
44AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
45AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-all-molecules --push-molecule-selection --undo --select-molecule-by-id 2 4 -s $targetfile --no-dry-run --store-session session-selection-push-molecule-selection.py --session-type python], 0, [stdout], [stderr])
46AT_CHECK([grep -v "Command.*DryRun" session-selection-push-molecule-selection.py >session-selection-push-molecule-selection_new.py], 0, [ignore], [ignore])
47AT_CHECK([../../molecuilderguitest session-selection-push-molecule-selection_new.py], 0, [stdout], [stderr])
48AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
49
50AT_CLEANUP
51
52
53AT_SETUP([Selection - Push molecule selection with Redo])
54AT_KEYWORDS([selection molecule select-all-molecules push-molecule-selection select-molecule-by-id redo])
55
56regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/PushMoleculeSelection"
57srcfile=box.xyz
58testfile=test.xyz
59targetfile=water_id2_4.xyz
60AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
61AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-all-molecules --push-molecule-selection --undo --redo --select-molecule-by-id 2 4 -s $targetfile --no-dry-run --store-session session-selection-push-molecule-selection.py --session-type python], 0, [stdout], [stderr])
62AT_CHECK([grep -v "Command.*DryRun" session-selection-push-molecule-selection.py >session-selection-push-molecule-selection_new.py], 0, [ignore], [ignore])
63AT_CHECK([../../molecuilderguitest session-selection-push-molecule-selection_new.py], 0, [stdout], [stderr])
64AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
65
66AT_CLEANUP
67
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