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test.adj@ 6145577

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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

Last change on this file since 6145577 was 3aa8a5, checked in by Frederik Heber <heber@…>, 12 years ago

REFACTOR: AdjacencyList now just contains a single internal map.

map may either be created from world for a given vector of atomids or parsed from file.
Moved molecule::StoreAdjacencyFromFile() over to StoreToFile().
removed atom_bondedparticle::OutputAdjacency().
changed comparison functions into operator<,>,==,!=().
adapted FragmentationAction and SaveAdjacencyAction due to new calls, the former also needs to check the adjacency file for existence.
SaveAdjacencyAction does not split given filename into path and name anymore.
TESTFIX: Fragmentation-MaxOrder is working again, removed XFAIL_IF.
TESTFIX: Rewrite of AdjacencyListUnitTest due to heavily changed interface of AdjacencyList. Also wrongadjacencyfile3 was buggy.
TESTFIX: regression test SaveAdjacency replaced tab by space and removed tab after last entry in test.adj.

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File size: 72 bytes

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