source: tests/GuiChecks/Selection/Molecules/MoleculeByName/testsuite-selection-unselect-molecules-by-name.at@ f7054c

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since f7054c was f7054c, checked in by Frederik Heber <heber@…>, 9 years ago

TESTFIX: selection molecule by name had escaped ticks.
  • Property mode set to 100644
File size: 3.8 KB
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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 molecule by name
19
20
21AT_SETUP([Unselection - Molecules by name])
22AT_KEYWORDS([unselection molecule unselect-molecules-by-name])
23
24regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
25srcfile=test.xyz
26testfile=test.xyz
27targetfile=empty.xyz
28AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
29AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
30AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
31AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_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([Unselection - Molecules by name with Undo])
38AT_KEYWORDS([unselection molecule unselect-molecules-by-name undo])
39
40regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
41srcfile=test.xyz
42testfile=test.xyz
43targetfile=water.xyz
44AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
45AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
46AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
47AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_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([Unselection - Molecules by name with Redo])
54AT_KEYWORDS([unselection molecule unselect-molecules-by-name redo])
55
56regressionpath="${abs_top_srcdir}/tests/regression/Selection/Molecules/MoleculeByName"
57srcfile=test.xyz
58testfile=test.xyz
59targetfile=empty.xyz
60AT_CHECK([cp -n ${regressionpath}/pre/$srcfile $testfile], 0)
61AT_CHECK([../../molecuilder --dry-run -i $testfile -I --select-molecule-by-id 0 --change-molname "water" --unselect-molecules-by-name "water" --undo --redo -s $targetfile --no-dry-run --store-session session-selection-unselect-molecules-by-name.py --session-type python], 0, [stdout], [stderr])
62AT_CHECK([grep -v "Command.*DryRun" session-selection-unselect-molecules-by-name.py >session-selection-unselect-molecules-by-name_new.py], 0, [ignore], [ignore])
63AT_CHECK([../../molecuilderguitest session-selection-unselect-molecules-by-name_new.py], 0, [stdout], [stderr])
64AT_CHECK([diff -I '.*Created by molecuilder.*' $targetfile ${regressionpath}/post/$targetfile], 0, [ignore], [ignore])
65
66AT_CLEANUP
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