cphasematch - Calculate agreement between phase sets, allowing for possible origin differences
'cphasematch' will calculate the agreement between two phase sets, represented either by a phase / figure of merit pair, or as a set of Hendrickson Lattman coefficients. By default, cphasematch will check for possible origin shifts between the two sets.
Specify the Fobs column in the input MTZ file, e.g. "*/*/[FP,SIGFP]"
Specify the Hendrickson Lattman coefficients for the first phase set, e.g. "*/*/[nat.ABCD.A,nat.ABCD.B,nat.ABCD.C,nat.ABCD.D]"
As an alternative to -colin-hl-1, specify the phase/FOM for the first phase set, e.g. "*/*/[nat.Phi_fom.phi,nat.Phi_fom.fom]"
As an alternative to -colin-hl-1 or -colin-phifom-1, specify an Fcalc/phi pair for the first phase set, e.g. "*/*/[nat.F_phi.F,nat.F_phi.phi]". The associated figure of merit is set to 0.9998.
Specify the Hendrickson Lattman coefficients for the second phase set.
As an alternative to -colin-hl-2, specify the phase/FOM for the second phase set.
As an alternative to -colin-hl-2 or -colin-phifom-2, specify an Fcalc/phi pair for the second phase set.
Specify the root of the output MTZ columns.
Specify the number of resolution bins for output statistics.
By default, cphasematch will check for possible origin shifts, and changes of hand. Use this option to turn off this behaviour.
Keywords may appear on the command line, or by specifying the '-stdin' flag, on standard input. In the latter case, one keyword is given per line and the '-' is optional, and the rest of the line is the argument of that keyword if required, so quoting is not used in this case. End input with <Ctrl-D> (END is not recognised).
The program outputs phase statistics as a function of resolution, and as a function of FOM. In general, figures of merit (FOM) should lie between 0 and 1, with higher values being better. Correlation coefficients should lie between 1 (perfect correlation) and -1 (perfect anti-correlation).
The following graphs are output:
Finally, the program gives overall average values for several quantities, calculated over the full dataset, including:
Kevin Cowtan, York.