Re: [ccp4bb]: conversion of .phs phase file (xtalview) to .mtz format

["David J. Schuller" <djs63@cornell.edu>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

RE conversion of .phs filte to .mtz followed by FFT

i am wondering if the suggestions are addressing the wrong end of this. 
maybe the problem is in the use of FFT. you gave us the error message, but 
not your script.  perhaps you are using an option which requires an F 
while your mtz file only contains an I.  if that is the case, you could 
try running TRUNCATE in between to generate F from I.

you could also try running MTZDUMP on the file you are inputting to FFT to 
see what it does contain.

=======================================================================
"Supernaturalism is not, on the whole, friendly to science and technology,
 and there is no use in pretending that it is."  -  L. Sprague de Camp
=======================================================================
                        David J. Schuller
                        modern man in a post-modern world
                        MacCHESS, Cornell University
                        djs63@cornell.edu

On Tue, 2 Apr 2002, Ram Thaimattam wrote:

> Dear AGS,
> I could generate mtz file from .phs file as suggested.
> the command file contained following lines
> /programs/ccp4/bin/f2mtz HKLIN anzn.phs HKLOUT tmp1.mtz << e
> SYMM P21212
> CELL 47.294 58.715 19.324 90.000 90.000 90.000
> format '(3f4.0,f11.2,f8.2,f7.3,4f11.3)'
> skipline 0
> LABOUT H K L IP FOMS PHIS HLA HLB HLC HLD
> CTYPOUT H H H I W P A A A A
> END
> e
> 
> f2mtz repoted normal termination but the fft to get O map fails
> reporting the following message,
> FFT:  *****  Essential columns not assigned ****
> i hope you have a solution for this problem too.
> thanking you,
> sincerely,
> ram
> 

--