Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
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
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 917c46 was c66ae6, checked in by Frederik Heber <heber@…>, 9 years ago |
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TESTFIX: Added AdjacencyMatcher to correctly compare .adj files in save-adjacency regression test.
- GuiChecks sees a different (but still valid) ordering in the .adj file in the
save-adjacency regression test.
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Property mode
set to
100644
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File size:
1.6 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### Storing adjacency info
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| 19 |
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| 20 | AT_SETUP([Molecules - Storing adjacency info])
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| 21 | AT_KEYWORDS([molecules save-adjacency])
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| 22 |
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| 23 | file=test.conf
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| 24 | AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/pre/test.conf $file], 0)
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| 25 | AT_CHECK([../../molecuilder --dry-run -i $file -v 1 --select-all-atoms --create-adjacency --select-molecule-by-id 0 -J test.adj --no-dry-run --store-session session-molecules-save-adjacency.py --session-type python], 0, [stdout], [stderr])
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| 26 | AT_CHECK([grep -v "Command.*DryRun" session-molecules-save-adjacency.py >session-molecules-save-adjacency_new.py], 0, [ignore], [ignore])
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| 27 | AT_CHECK([../../molecuilderguitest session-molecules-save-adjacency_new.py], 0, [stdout], [stderr])
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| 28 | AT_CHECK([file=test.adj; ../../adjacencymatcher $file $file ${abs_top_srcdir}/tests/regression/Molecules/SaveAdjacency/post/$file], 0, [ignore], [ignore])
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| 29 |
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| 30 | AT_CLEANUP
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