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

["Eleanor J. Dodson" <ccp4@ysbl.york.ac.uk>]

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Paul Hubbard wrote:
> 
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> 
> Hi all,
> 
> I am trying to convert a PHASES fin format file generated by CMBANO into
> an MTZ file for use in SHARP. The question is pretty simple, but I want
> to check if i'm on the right track (Note: I have already checked
> manuals, etc.). Hope it's not too simple, though.
> 
> The fin file contains -
> H, K, L, FP, Sig(FP), FPH+, Sig(FPH+), FPH-, Sig(FPH-)
> 
> I want -
> H, K, L, FPH, SigFPH, DANO, SigDANO
> 
> The question is when I combine the 2 sigma values [Sig(FPH+) and
> Sig(FPH-)] and do a root-sum-of-squares, am I getting the SigFPH? If so,
> how so I get the SigDANO. I got lost looking at the truncate fortran
> code.
> 
> Thanks
> 
> AGS


 One brutal way is to go back through combat and scala to get I+ and I-!

 Simpler - dump it all as an ascii file

 read it 


FPH = 0.5 ( F+ + F-) , DPH = F+ - F- so the SIGD is 2* SIG<F>



 So you can output 
h k l F SIGF D SIGF F+ SIGF+ F- SIGF-
and use f2mtz to convert it back..

 We should provide a tool!

 Eleanor