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    9eb4cf9c
    mmcif writer: resnum based entity matching, even if atomseq differs · 9eb4cf9c
    Studer Gabriel authored
    By default, the mmcif_conform flag is on. That means, that we assume
    residue numbers to be correctly set according to the underlying SEQRES.
    This allows for residue number based alignment between chains.
    BUT: For the scenario of no user defined mmcif entities (which is not possible
    as of now anyways), there is no other way than deriving entities and
    their SEQRES from the structure itself. Let's assume an Entity with
    SEQRES HELLYEAH and two chains with ATOMSEQ HELLYEA and HELLYEAH.
    
    The new implementation iterates over the first chain and defines an
    entity with SEQRES HELLYEA. It then process the second chain and sees
    that we have a perfect match but an added residue. If the fraction of
    added residues with respect to matches is below a certain threshold,
    the entity SEQRES gets updated and the second chain gets also assigned
    to that entity.
    9eb4cf9c
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    mmcif writer: resnum based entity matching, even if atomseq differs
    Studer Gabriel authored
    By default, the mmcif_conform flag is on. That means, that we assume
    residue numbers to be correctly set according to the underlying SEQRES.
    This allows for residue number based alignment between chains.
    BUT: For the scenario of no user defined mmcif entities (which is not possible
    as of now anyways), there is no other way than deriving entities and
    their SEQRES from the structure itself. Let's assume an Entity with
    SEQRES HELLYEAH and two chains with ATOMSEQ HELLYEA and HELLYEAH.
    
    The new implementation iterates over the first chain and defines an
    entity with SEQRES HELLYEA. It then process the second chain and sees
    that we have a perfect match but an added residue. If the fraction of
    added residues with respect to matches is below a certain threshold,
    the entity SEQRES gets updated and the second chain gets also assigned
    to that entity.