Re: [ccp4bb]: PHASES anomalous fin to mtz for SHARP

[Paul Hubbard <phubbard@post.its.mcw.edu>]

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Hello,

Thanks for the response on converting fin files into MTZ files for SHARP.
I finally ended up converting the scaled derivative in a fin file into a
SCALEPACK file, and converting that into an MTZ file with those precious
SigFPH and SigDANO values (I used "Import Scaled Denzo Data" in CCP4i). Note
that this will not have any centric reflections, as CMBANO in PHASES removes
these before writing out the fin file (you are warned!!!).

For those interested, below is a simple fortran program I wrote which takes a
scaled fin file and converts it
back into a SCALEPACK file suitable for conversion (I think).

AGS

1       read(5,200,end=400) h,k,l,fphp,sgfphp,fphm,sgfphm
C
C       Quick routine to convert Fs to Is
C
        php = fphp**2
        sgphp = (2*fphp)*sgfphp
        phm = fphm**2
        sgphm = (2*fphm)*sgfphm
        write(6,300) h,k,l,php,sgphp,phm,sgphm
        goto 1
200     format(3i4,20x,4f10.2)
300     format(3i4,4f8.1)
400     stop
        end