source: molecuilder/src/molecules.cpp

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Diff Rev Age Author Log Message
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @5a447f   17 years neuen Atom indices are now correctly processed.
(edit) @735468   17 years neuen Another update w.r.t. the Tesselation. Some signs switched, but atom …
(edit) @e0c5b1   17 years neuen Multiple changes to boundary, currently not fully operational. …
(edit) @f5d7e1   17 years FrederikHeber molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
(edit) @a7e452   17 years FrederikHeber molecule::VerletForceIntegration() different code, same algorithm …
(edit) @1e5e16   17 years FrederikHeber molecule::AddHydrogenReplacementAtom() returns false on missing …
(edit) @31ed7d   17 years FrederikHeber BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
(edit) @5a78f5   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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