source: tests/GuiChecks/Selection/Molecules/MoleculeByOrder/testsuite-selection-select-molecule-by-order-backward.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: 6.3 KB
RevLine 
[dd6c07]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### (un)select molecules by order
19
20
21AT_SETUP([Selection - Molecule by order, backward])
22AT_KEYWORDS([selection molecule select-molecule-by-order])
23
24regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
25srcfile=twowater.xyz
26testfile=test.xyz
27targetfile=water_id0.xyz
28AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
29AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -2 -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
30AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
31AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
32AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
33
34regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
35srcfile=twowater.xyz
36testfile=test.xyz
37targetfile=water_id1.xyz
38AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
39AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -1 -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
40AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
41AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
42AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
46
47AT_SETUP([Selection - Molecule by order, backward with Undo])
48AT_KEYWORDS([selection molecule select-molecule-by-order undo])
49
50comparisonfile=empty.xyz
51regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
52srcfile=twowater.xyz
53testfile=test.xyz
54targetfile=empty1.xyz
55AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
56AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -2 --undo -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
57AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
58AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
59AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
60
61regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
62srcfile=twowater.xyz
63testfile=test.xyz
64targetfile=empty2.xyz
65AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
66AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -1 --undo -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
67AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
68AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
69AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$comparisonfile], 0, [ignore], [ignore])
70
71AT_CLEANUP
72
73
74AT_SETUP([Selection - Molecule by order, backward with Redo])
75AT_KEYWORDS([selection molecule select-molecule-by-order redo])
76
77regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
78srcfile=twowater.xyz
79testfile=test.xyz
80targetfile=water_id0.xyz
81AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
82AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -2 --undo --redo -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
83AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
84AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
85AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
86
87regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByOrder"
88srcfile=twowater.xyz
89testfile=test.xyz
90targetfile=water_id1.xyz
91AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
92AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-order -1 --undo --redo -s $targetfile --no-dry-run --store-session session-selection-select-molecule-by-order-backward.py --session-type python], 0, [stdout], [stderr])
93AT_CHECK([grep -v "Command.*DryRun" session-selection-select-molecule-by-order-backward.py >session-selection-select-molecule-by-order-backward_new.py], 0, [ignore], [ignore])
94AT_CHECK([../../molecuilderguitest session-selection-select-molecule-by-order-backward_new.py], 0, [stdout], [stderr])
95AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
96
97AT_CLEANUP
98
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