Centrosymmetric reflections typically have C=0 and D=0, although non-zero values
should not matter, as they do not modify phase probabilities for centrosymmetric
reflections.
Somehow, entering non-zero values for C and D for centrosymmetric reflection
creates strange results during transformation of phase. Definitively a bug in
ccp4lib, however only triggered by non-standard input. In practice, probably
does not matter much.
On 03/24/2014 06:11 PM, Eleanor Dodson wrote:
You don't say how you are doing the transformation?
I would simply input the file to cad
cad hklin1 thisfile.mtz hklout newfile.mtz
labi file 1 allin
end
I think (and hope) that the data and phases will be converted correctly to the
CCP4 asymmetric unit.
Eleanor
On 25 Mar 2014, at 09:16, Zbyszek Otwinowski wrote:
I am reading an external file, which contains phases and ABCDs in the space group
P43212. My file has an asymmetric unit with k>= h.
Since CCP4 uses a different asymmetric unit with h>=k, this requires phase and
ABCD coefficients transformation. The transformation seems to be correct for
reflections with initial h not equal to zero, but gives wrong result for 0 k l
reflections.
Zbyszek Otwinowski
Zbyszek Otwinowski
UT Southwestern Medical Center
5323 Harry Hines Blvd., Dallas, TX 75390-8816
(214) 645 6385 (phone) (214) 645 6353 (fax)
zbys...@work.swmed.edu
--
Zbyszek Otwinowski
UT Southwestern Medical Center
5323 Harry Hines Blvd., Dallas, TX 75390-8816
(214) 645 6385 (phone) (214) 645 6353 (fax)
zbys...@work.swmed.edu
