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

["U. A. Ramagopal" <acharya@lsx9b.nsls.bnl.gov>]

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	Dear Ram,

	I used this file to put required info in one .mtz file to look
at the map OR to run DM.


---------------------------------------------------------------------
#!/bin/csh -f
#
# f2mtz \
HKLIN thiram.phs \      [ .phs file from SHELXE]
HKLOUT tmp.mtz \
<<e
TITLE Thaimattam_phasing_shelxe
CELL 100 100 100 90 90 90
SYMM PXXXXX
LABOUT H K L IP FOMS PHIS
CTYP H H H I W P
END
e
#
#
cad \
HKLIN1 s2mtz.mtz \       [ .mtz file converted from your .sca data ...etc
			 where you have FP, SIGFP ..etc. You can use
			 "s2mtz" for this conversion]
HKLIN2 tmp.mtz \
HKLOUT thai_forDM.mtz \
 << 'END-cad'
TITLE
LABIN FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO E5=ISYM
CTYP FILE 1 E1=F E2=Q E3=D E4=Q E5=Y
LABOUT FILE 1 E1=FP E2=SIGFP E3=DANO E4=SIGDANO E5=ISYM L
ABIN FILE 2 E1=PHIS E2=FOMS CTYP FILE 2 E1=P E2=W
LABOUT FILE 2 E1=PHIS E2=FOMS
'END-cad'
#
/bin/rm tmp.mtz
#
exit


----------------------------------------------------------------------
I found that the there is no dramatic improvements after running DM.
However, you can try this as each case is different.

	I know the 6th column conatins phases and 5th column is  F's.
However, i don't know what is the 7th one and what information this
column is giving.



Hope this helps.

	Ramagopal



On Tue, 2 Apr 2002, Ram Thaimattam wrote:

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