[sharp-discuss] labels
Clemens Vonrhein
vonrhein@globalphasing.com
Wed, 2 Jul 2003 09:22:47 +0100
Dear Tea,
could you send the check_input.asc file please?
Is it possible that you started SHARP based on an existing SIN file
(that used a MTZ file with column names DANOw1, SANOw1 and ISYMw1)?
You then changed to using a different MTZ files (with different column
names DANO, SANO and ISYM)?
I guess the SIN file has a line like
COLUMN .... DANO=DANOw1 SANO=SANOw1 ISYM=ISYMw1
(which is wrong and should be DANO=DANO SANO=SANO ISYM=ISYM).
It is possible that the SIN file editor didn't pick up the changes of
column names: try going to the batch level of your native and
derivative and re-select the column names (which triggers a JavaScript
function to re-set the value of various variables).
It is always a bit tricky when you start SHARP based on a previous run
AND change the MTZ file. If you do that you need to go to all BATCH
levels and re-select the column names (even if they show up
correctly). ... it's a JavaScript 'feature' but I won't get into
details ...
Also: if you have two MTZ files
native : F SIGF
derivative: F SIGF DANO SANO ISYM
you can't just combine them using e.g. mtzutils (UNIQU keyword)! This
will leave you with a single column F and SIGF (which might even be a
combination of native and derivative). The way to do it is:
cad hklin1 nat.mtz hklin2 der.mtz hklout nat+der.data.mtz <<end_ip
LABI FILE 1 E1=F E2=SIGF
LABO FILE 1 E1=Fnat E2=SIGFnat
LABI FILE 1 E1=F E2=SIGF E3=DANO E4=SANO E5=ISYM
LABO FILE 1 E1=Fder E2=SIGFder E3=DANOder E4=SANOder E5=ISYMder
END
end_ip
==> this will make sure you have unique column names for each dataset.
Cheers
Clemens
On Wed, Jul 02, 2003 at 09:54:30AM +0200, Tea Pavkov wrote:
> Hi all!
> I tried to run SIRAS in SHARP, and I input native as compound 1, and derivative as compaund 2. Before I merged the 2 mtz files of native and derivative in one, so I have F, SIGF of native and F, SIGF, DANO, SANO and ISYM for derivative. So, for the first compound I only define F and SIGF for native. And when I run SHARP I get this errormessage. Can I leave "none" for the rest 3 colums or is that a problem?
>
> Thank you
>
> Tea
>
> --------------------------------------------------------------------------------------------------
> Section 1 : INITIAL ESTIMATION OF PARAMETERS
>
>
> *** Warning
> From LRASSN : Program Label DANOw1 was not assigned
>
>
> *** Warning
> From LRASSN : Program Label SANOw1 was not assigned
>
>
> *** Warning
> From LRASSN : Program Label ISYMw1 was not assigned
>
> sharp: Error in label assignments
> -------------------------------------------------------------------------------------------------------------------------
> Mag. Pavkov Tea
> K.F-Uni Graz, Institute for Chemistry
> Structural Biology
> Heinrichstrasse 28
> 8010 Graz, AT
> Tel: +43 316 380 5414
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