[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

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



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

Dear All,
thanks for so many suggestions. i am able to pick you up though quite slowly
as i am a beginner. I tried the options suggested to me by Eleanor and
Ramagopal and things seems to working fine in a sense that the assigned
jobs to CCP4 is successfully completed. I am using CCP4 interface for 
performing fft and cad.
and following script is used to get .mtz file from .phs output from shelxe.
/programs/ccp4/bin/f2mtz HKLIN anzn.phs HKLOUT tmp3.mtz << e
SYMM P21212
CELL 47.294 58.715 19.324 90.000 90.000 90.000
format '(3f4.0,f11.2,f8.2,f8.1,f8.2)'
skipline 0
LABOUT H K L FP FOM PHIS X
CTYPOUT H H H F W P R
END
e

the maps generated by using cad or fft from the above mtz file could not be 
seen in O. and O reports that the Volume for contouring not in map volume"
when when clicked on the Rad contour. I am not sure if i should go through the
option of CAD to generate map as all the information is contained in the .phs
shelxe output.
let me clarify the format of .phs file from shelxe which has been already
pointed by some.
it contains columns related to h,k,l,Fo,fom,phi and a number in the seventh
column (the HL coeffs. that is to be unpacked as suggested by AGS). otherwise
the format of this .phs file should be h,k,l,Fo,fom,phi,HLA,HLB,HLC,HLD.
This is where i stand now and learnt many things for being here and i would
welcome any further suggestions.
thanking you,
ram