Re: xplor to mtz format

["S.Ravichandran" <ravi@cmb2.saha.ernet.in>]

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


Hi Balaji,

XPLOR to MTZ conversion for 2 line per reflection format can be easily 
done using f2mtz.

The following script may be usefull.


#
#----------------------------------------------------
# A sample script for converting XPLOR to MTZ files
#----------------------------------------------------
#
f2mtz HKLIN amy.cv HKLOUT amy_f2m.mtz << EOF
TITLE ascii to MTZ
# skip the NREF and DECLARE lines
SKIP 6
CELL 61.80   61.80  212.81   90.00   90.00  120.00
# You have to get this right!
FORMAT '(6x,3F5.0,6X,F10.0,28X,/25X,F10.0,6x,F10.0)'
LABO H K L FO  SIGFO FreeR_flag
#  Note the flag X - this is not a VALID column type
#   so f2mtz recognises that it must swap the TEST flags
#  THE column type in the output file will be reset to I
CTYPO H H H F Q X
SYMMETRY 178
END
EOF
#

----------------------------------------------------------------------------
A sample input XPLOR reflection file in the format of 2 lines per reflection
----------------------------------------------------------------------------
NREFlection=     12963
ANOMalous=FALSe { equiv. to HERMitian=TRUE}
DECLare NAME=FOBS         DOMAin=RECIprocal   TYPE=COMP END
DECLare NAME=FPART        DOMAin=RECIprocal   TYPE=COMP END
DECLare NAME=SIGMA        DOMAin=RECIprocal   TYPE=REAL END
DECLare NAME=TEST         DOMAin=RECIprocal   TYPE=INTE END
INDE     4    0    0 FOBS=    25.400     0.000 FPART=   325.035   180.000
                  SIGMA=     1.400 TEST=         0
INDE     5    0    0 FOBS=    98.700     0.000 FPART=   232.670     0.000
                  SIGMA=     2.200 TEST=         0
INDE     6    0    0 FOBS=   130.900     0.000 FPART=   189.907     0.000
                  SIGMA=     3.000 TEST=         0

etc....
----------------------------------------------------------------------------

Hope it helps,
Ravi.

=======================================================================
| S.Ravichandran                              e-mail:-                |
| Crystallography &                           ravi@cmb2.saha.ernet.in |
| Molecular Biology Division,                 ravichu@hotmail.com     |
| Saha Institute of Nuclear Physics                                   |
| I/AF, Bidhan Nagar, Calcutta 700 064.       FAX:-                   |
| Calcutta - 700 064. INDIA.                  (91)(033)-337-4637      |
|                                                                     |
!     	     URL:  http://cmb2.saha.ernet.in/ravi.html                |
=======================================================================
  "There is always one more bug"   -     Law of Cybernetic Entomology.
=======================================================================

On Thu, 14 Jan 1999, Balaji Bhyravbhatla wrote:

> ***  For details on how to be removed from this list visit the  ***
> ***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***
> 
> Hi,
> I would like to know how to convert a XPLOR reflection file to CCP4 mtz
> format. I have done this using f2mtz before but at that stage I had 
> only one line per index. Now I have an additional FPART and WEIGHT 
> which are on a second line....
> 
>  INDE     6    0    0 FOBS=   106.000     0.000 SIGMA=     1.300
>                    FPART=    30.653     0.000 TEST=         0
> WEIGHT=     1.000
> 
> I am sure people have done this, I am not sure how to do it myself!!!
> Any suggestions will be welcome.
> 
> Thanks.
> 
> Balaji
> -- 
> Dr. Balaji Bhyravbhatla                           
> Institute of Molecular Biophysics, FSU                   
> Room 412 -- (850) 644 6547                       
> balaji@sb.fsu.edu OR bbhyravbhatla@hotmail.com
>