source: tests/GuiChecks/Graph/SubgraphDissection-BoundaryConditions/testsuite-graph-subgraph-dissection_boundary-conditions.at@ dbfb03

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 Candidate_v1.7.0 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 dbfb03 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: 7.7 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### Subgraph dissection with specific boundary conditions
19
20AT_SETUP([Graph - subgraph dissection with Wrap BC])
21AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
22
23file=water.xyz
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
25AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
26AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
27AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
29file=water-bounced.xyz
30AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
31AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
32AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
33AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
34AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
35file=water-wrapped.xyz
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
37AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
38AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Wrap Wrap Wrap -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
39AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
40AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
41
42AT_CLEANUP
43
44AT_SETUP([Graph - subgraph dissection with Bounce BC])
45AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
46
47file=water.xyz
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
49AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
50AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
51AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
52AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
53file=water-bounced.xyz
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
55AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
56AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
57AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
58AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
59file=water-wrapped.xyz
60AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
61AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
62AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Bounce Bounce Bounce -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
63AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
64AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
65
66AT_CLEANUP
67
68AT_SETUP([Graph - subgraph dissection with Ignore BC])
69AT_KEYWORDS([graph subgraph-dissection set-boundary-conditions])
70
71file=water.xyz
72AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
73AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
74AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
75AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
76AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
77file=water-bounced.xyz
78AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
79AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
80AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
81AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
82AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
83file=water-wrapped.xyz
84AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/SubgraphDissection-BoundaryConditions/pre/$file $file], 0)
85AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
86AT_CHECK([../../molecuilder --dry-run -i $file -B "5,0,5,0,0,5" --set-boundary-conditions Ignore Ignore Ignore -v 3 -I --no-dry-run --store-session session-graph-subgraph-dissection_boundary-conditions.py --session-type python], 0, [stdout], [stderr])
87AT_CHECK([grep -v "Command.*DryRun" session-graph-subgraph-dissection_boundary-conditions.py >session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [ignore], [ignore])
88AT_CHECK([../../molecuilderguitest session-graph-subgraph-dissection_boundary-conditions_new.py], 0, [stdout], [stderr])
89
90AT_CLEANUP
91
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