source: molecuilder/src/molecule.cpp

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Diff Rev Age Author Log Message
(edit) @872b51   16 years FrederikHeber Huge refactoring: molecule::ListOfBondsPerAtom and …
(edit) @7c2f6b   16 years FrederikHeber Complete refactoring of molecule_dynamics.cpp - new small functions: …
(edit) @3efb4a   16 years FrederikHeber Implementing templated iterators done for molecule.cpp - new …
(edit) @17b3a5c   16 years FrederikHeber forward declarations used to untangle interdependet classes. - …
(edit) @70b7aa   16 years FrederikHeber used forward declaration to untangle atom and bond declarations, …
(edit) @972706   16 years FrederikHeber molecule::CountElements() changed to use …
(edit) @0cd3b2   16 years FrederikHeber in molecule::OutputTrajectoriesXYZ() ActOnAllAtoms used by new …
(edit) @567b7f   16 years FrederikHeber In molecule::OutputTrajectories() ActOnAllAtoms() with new function …
(edit) @8ffe32   16 years FrederikHeber More functions of molecule now use templated iterators. - the …
(edit) @f92d00   16 years FrederikHeber class molecule implementation split up into six separate parts. - …
(add) @dcbdf2   16 years FrederikHeber New function atom::CorrectFactor() and atom::EqualsFather(). - are …
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