AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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| [dd6c07] | 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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| [d50b91] | 4 | # Copyright (C) 2013-2016 Frederik Heber
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| [dd6c07] | 5 | #
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| 6 | # This program is free software: you can redistribute it and/or modify
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| 7 | # it under the terms of the GNU General Public License as published by
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| 8 | # the Free Software Foundation, either version 3 of the License, or
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| 9 | # (at your option) any later version.
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| 10 | #
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| 11 | # This program is distributed in the hope that it will be useful,
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| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 14 | # GNU General Public License for more details.
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| 15 | #
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| 16 | # You should have received a copy of the GNU General Public License
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| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 18 | #
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| 19 | AT_BANNER([MoleCuilder - fragmentation tests])
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| 20 |
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| 21 | # check fragmentation
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| 22 | m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
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| 23 |
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| 24 | # check analysis
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| 25 | m4_include([Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at])
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| 26 |
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| 27 | # check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
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| 28 | m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])
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| 29 |
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| 30 | # check storing saturated fragment
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| 31 | m4_include([Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at])
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| 32 |
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| 33 | # check automation
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| [d50b91] | 34 | m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at])
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| 35 |
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| 36 | # parse/save state of FragmentationResultsContainer
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| 37 | m4_include([Fragmentation/ParseSaveFragmentResults/testsuite-fragmentation-parse-save-fragment-results.at])
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