[Biojava-dev] Support for .cif structure factors or electron density maps?

[Andreas Prlic]

Hi Matt,

there is currently no code for this in BioJava, however it would be great
to have! Any contributions in this directions would be more than welcome.

Andreas



On Fri, Jan 29, 2016 at 3:02 PM, Matt Larson <larsonmattr at gmail.com> wrote:

> Are there any methods in BioJava's API to create electron density maps
> from structure factors?
>
> The RCSB Protein Data Bank has switched from providing .mtz format to
> using a .cif format for the structure factors.  BioJava already has mmCIF
> parsing for _loop records that relate to the protein structure and could
> probably easily support the new format for providing structure factors.
>
> Using structure factors /w generated phases from coordinates and to create
> density maps would be a harder task.  Is there any interest in this kind of
> functionality in BioJava?  I saw a recent discussion related #224 (
> Extend biojava-structure to better support energy minimization ) that
> looked like a promising area that could benefit from having real electron
> density or methods for calculated structure factors.
>
> --
> Matt Larson, PhD
> Madison, WI  53705 U.S.A.
>
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>
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