[sharp-discuss] autosharp not reading column headers in mtz files

[Clemens Vonrhein]

Hi Phil,

On Fri, Aug 17, 2012 at 11:04:52AM +0100, Phil Evans wrote:
> The MTZ files will normally contain I+ & I- as well as F+ & F-.

'normally' is the crucial word here ;-) Does that mean 95% or more
towards the 50% frequency ... ?

If all data was processed through a pipeline like autoPROC (or Xia2 I
guess), we could assume for the vast majority of input MTZ files such
a standardistation.

> Do you use Is or Fs (which ShelX needs)?

SHARP uses Fs (and DANO) - so autoSHARP requires for input MTZ to ahve
F/SIGF and DANO/SIGDANO (plus maybe ISYM).

> If you read Is from .sca file, how do you convert it to F?

SCALEPACK2MTZ and TRUNCATE ... is there a more 'modern' way?

> > * you save yourself some typing: no need to give column labels in the
> >   autoSHARP input form
> > 
> 
> But you do need to select multiple files for MAD.

Yes - so no need to type column names several times.

> Also autoSharp _could_ make intelligent guesses for the columns :-)

Maybe I'm not intelligent enough ... but this easily snowballs into
several hundred lines of code with checks and tests ... there is a
plethora of column naming conventions out there ;-)

> The MTZ file has the advantage of including the wavelength,

Which very often is 1.0000 or 0.0000 ... autoSHARP does check if the
user given value matches with the value in the MTZ file.

> though you still need f'/f" near the edge

Yes :-)

Cheers

Clemens


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