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[RFS] density-fitness

Yet another tool I'd like to contribute: density-fitness.

Copied from the ITP:

The program density-fitness calculates electron density metrics,
for main- (includes Cβ atom) and side-chain atoms of individual residues.

For this calculation, the program uses the structure model in either PDB
or mmCIF format and the electron density from the 2mFo-DFc and mFo-DFc maps.
If these maps are not readily available, the MTZ file and model can be used
to calculate maps clipper. Density-fitness support both X-ray and electron
diffraction data.

This program is essentially a reimplementation of_edstats_, a program
available from the CCP4 suite. However, the output now contains only the
RSR, SRSR and RSCC fields as in_edstats_  with the addition of EDIAm
and OPIA and no longer requires pre-calculated map coefficients.

I cannot run an autopkgtest yet. But now I do know a bit more why:

When I was building libpdb-redo, libnewuoa was already accepted but not on the build servers yet. Using --extra-package for both gbp buildpackage as well as sbuild resulted in using my local copy of the package. For building as well as testing.

But now libpdb-redo is not uploaded yet and not known. When I use the --extra-package flag for density-fitness it is only used by sbuild during building the package but ignored when running autopkgtest. gbp buildpackage completely refuses to build at all claiming it doesn't know libpdb-redo even though I passed it explicitly.

Apparently, a package must in the catalogue for --extra-package to have full effect.

So, whether the autopkgtest of density-fitness works is something is something I can only find out by booting into a sid myself. But I didn't do that, yet.

regards, -maarten

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