[MMTK] writing a pdb file with the same residue numbers

Konrad Hinsen research at khinsen.fastmail.net
Tue Jan 10 13:52:18 UTC 2012


Jennifer Tomlinson [FBS] writes:

 > is it possible to write out a pdb file from mmtk/scientific io with
 > the same residue numbers as it was read with. We always find
 > residue numbers being reset to start from 1 in each chain when we
 > write them.

At the level of Scientific.IO.PDB or MMTK.PDB, yes, this is possible,
because you are working with something that's essentially an in-memory
representation of PDB files.

At the level of MMTK's molecular representation, this is no longer
possible because these objects do not conserve a history of how they
were created.

Adopting a pragmatic attitude: what exactly are you trying to do?

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
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Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
http://dirac.cnrs-orleans.fr/~hinsen/
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