source: tests/GuiChecks/Graph/DestroyAdjacency/testsuite-graph-destroy-adjacency.at@ df0c80

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 df0c80 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: 4.8 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4# Copyright (C) 2013 Frederik Heber
5#
6# This program is free software: you can redistribute it and/or modify
7# it under the terms of the GNU General Public License as published by
8# the Free Software Foundation, either version 3 of the License, or
9# (at your option) any later version.
10#
11# This program is distributed in the hope that it will be useful,
12# but WITHOUT ANY WARRANTY; without even the implied warranty of
13# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14# GNU General Public License for more details.
15#
16# You should have received a copy of the GNU General Public License
17# along with this program. If not, see <http://www.gnu.org/licenses/>.
18#
19### Subgraph adjacency
20
21AT_SETUP([Graph - destroy adjacency])
22AT_KEYWORDS([graph destroy-adjacency])
23
24file=ethane.pdb
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --destroy-adjacency --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
28AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
29AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
30AT_CHECK([fgrep "CONECT" $file], 1, [ignore], [ignore])
31AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
32AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
33AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 1 --destroy-adjacency --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
34AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
35AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
36
37AT_CLEANUP
38
39
40AT_SETUP([Graph - destroy adjacency with Undo])
41AT_KEYWORDS([graph destroy-adjacency undo])
42
43file=ethane.pdb
44AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
45AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
46AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --destroy-adjacency --undo --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
47AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
48AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
49AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
50AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
51AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 1 --destroy-adjacency --undo --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
52AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
54
55AT_CLEANUP
56
57
58AT_SETUP([Graph - destroy adjacency with Redo])
59AT_KEYWORDS([graph destroy-adjacency redo])
60
61file=ethane.pdb
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
63AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
64AT_CHECK([../../molecuilder --dry-run -i $file --select-all-atoms --destroy-adjacency --undo --redo --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
65AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
66AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
67AT_CHECK([fgrep "CONECT" $file], 1, [ignore], [ignore])
68AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/DestroyAdjacency/pre/ethane.pdb $file], 0)
69AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
70AT_CHECK([../../molecuilder --dry-run -i $file --select-atom-by-id 1 --destroy-adjacency --undo --redo --no-dry-run --store-session session-graph-destroy-adjacency.py --session-type python], 0, [stdout], [stderr])
71AT_CHECK([grep -v "Command.*DryRun" session-graph-destroy-adjacency.py >session-graph-destroy-adjacency_new.py], 0, [ignore], [ignore])
72AT_CHECK([../../molecuilderguitest session-graph-destroy-adjacency_new.py], 0, [stdout], [stderr])
73
74AT_CLEANUP
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