If you find that perfectly correct indexing solutions are being rejected by the cell refinement test (with messages like "incorrect lattice constraints" you may have stumbled across a slight problem with the stability of the Moslfm cell refinement.
Previously I have used 1 (if tetragonal or higher, else 2) then 2, then 3 wedges for cell refinement. I found by jumping straight to 3 that the results are more reliable. However, on one test system and with one example the behaviour was completely wrong - it rejected a perfectly correct tetragonal solution with *very* high RMSD's. These are an artefact of unstable refinement.
If you remove the code:
# change 10/AUG/07 perhaps I should always be using
# three wedges?
Debug.write(
'Cell refinement: overriding the number of wedges to 3')
num_wedges = 3
from
$XIA2_ROOT/Wrapper/CCCP4/Mosflm.py
around line 768 everything should be fine. On windows this can be reached at
%XIA2_ROOT%/Wrapper/CCCP4/Mosflm.py
Any editor, even notepad, will be fine for this.
Sorry!
No comments:
Post a Comment