Hi All, Thanks for your help with this - cphasematch is clearly what I was looking for. For reference, here is the final script: # compute PHI from refined structure - only necessary if these are the # "reference" phases
sfall XYZIN 1VRM.pdb HKLIN 13185_free.mtz HKLOUT 1VRM_HKLREF.mtz << eof mode SFCALC XYZIN HKLIN LABIN FP=F_INFL SIGFP=SIGF_INFL labout FC=F_CALC PHIC=PHI_CALC eof # cad together cad hklin1 resolve.mtz hklin2 1VRM_HKLREF.mtz hklout combined.mtz << eof labin file 1 ALL labin file 2 ALL eof # match origins and compute mean phi difference cphasematch -mtzin combined.mtz -mtzout dummy.mtz \ -colin-fo "[*/*/F_INFL,*/*/SIGF_INFL]" \ -colin-phifom-1 "[*/*/PHIM,*/*/FOMM]" \ -colin-fc-2 "[*/*/F_CALC,*/*/PHI_CALC]" Cheers, Graeme ________________________________ From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Winter, G (Graeme) Sent: 28 August 2007 16:21 To: [email protected] Subject: [ccp4bb] Mean phase difference calculation Hi CCP4BB, Is there a straightforward way to compute the mean phase difference between two phase columns in an MTZ file, allowing for the difference in the origin? I am thinking something like: Cad together two reflection files - renaming the PHIB column, most likely Compute phi offset - apply to get the origins the same Compute the r.m.s. phase difference in degrees etc. Also - is there a general feeling as to how useful this is for comparing the results of phasing between different packages? I was thinking that PHI_ref could be computed fom the final refined structure, if this is available, as a benchmark. Alternatively is there a "correct" way to be doing things like this? An example script would be really great... Thanks, Graeme
