import refinement program

[aebrer]

from OSL:

import refinement program when processing proteins & residues
modify mmlib if needed
History

#1 Updated by Dale Tronrud - over 5 years ago

Useful, but not today.
Target version changed from 1.0 to 1.1

#2 Updated by Dale Tronrud - about 3 years ago

The refinement program can be found in the PDB file in the line

REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : SHELXL-97                                            
REMARK   3   AUTHORS     : G.M.SHELDRICK                                        

We want the string following the colon on the "PROGRAM" line. Some PDB files will not have this line in which case they should be assigned the string "UNKNOWN".
The reason for importing this is our hope to be able to filter on it. I can't design the filter form until I see what the list of refinement programs looks like. Are there only a handful? I expect in the neigborhood of 6. If so we could set up a set of tic boxes. If there are a bunch this will have to be rethought.

#3 Updated by Jack Twilley over 2 years ago

Target version changed from 1.1 to 1.2