Re: [ccp4bb]: importing hkl to MTZ

[Manfred Buehner <buehner@biozentrum.uni-wuerzburg.de>]

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On Thu, 20 Feb 2003, Richard Baxter wrote:

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> 
> Dear All,
> 
> I am trying to import the following file into CCP4:
> 
>     1    1    225887.3652    0.0098  180.0000
>     1    1    411468.0879    0.0482  270.0000
>     1    1    5 4042.5725    0.2834   45.0000
>     1    1    6  825.5930    0.9070  180.0000
>     1    1    7-6106.0249    0.1513  315.0000
>     1    1    8-5119.4897    0.2025   90.0000
> .....
> 
> The columns are H K L F FOM PHI. Some F's are so large that there is no
> whitespace between them and the last miller indice, and some of the F's
> are negative. Nevertheless I thought the following user-defined format
> would work, but the import fails. Can anyone tell me what is wrong?
> 
> Richard Baxter
> 
> 
>  Data line--- format '(3i4,3f10.4)'

that's definitely wrong. It's not I4 but I5 (count the columns!),
and there seems to be an additional blank in front, so the correct
format would be:
                                (1x,3i5,3f10.4)
to generate integer indices


>  *** Format contains Ix.  -     Replaced with Fx.0

or better still:
                                (1x,3f5.0,3f10.4)
to generate real indices


Manfred
----------------------------------------------------------
 Dr. Manfred Buehner             Phone:  +49-931-888-4100
 Physiologische Chemie           FAX:    +49-931-888-4150
 Theodor-Boveri-Institut fuer Biowissenschaften
 Biozentrum der Universitaet Wuerzburg
 Am Hubland,  D-97074 WUERZBURG,  Germany
 Email:  buehner@biozentrum.uni-wuerzburg.de
----------------------------------------------------------