Package: wnpp
Severity: wishlist
Owner: "Maarten L. Hekkelman"
* Package name: density-fitness
Version : 1.0.0
Upstream Author : Maarten L. Hekkelman
* URL : https://github.com/PDB-REDO/density-fitness
* License : BSD-2-Clause
Programming Lang: C++
Description : Calculates per-residue electron density scores real-space
R, real-space correlation coefficient, EDIAm, and OPIA
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.
The software uses libpdb-redo, libcifpp and libzeep.
