Hi Graeme
Sorry yes I failed to notice it's shelxe this is coming from, not
shelxl. Can't you just use sftools to do the multiplication m*F ?
Cheers
Ian
On 24 May 2012 10:26, <[log in to unmask]> wrote:
> Hi Ian,
>
> We do something similar for our difference map pipeline, however this is experimental phasing so we don't (at this stage) have any coordinates beyond the substructure. Including the shelxe chain tracing is on the cards, but this takes a little while and we're trying to pack a lot into a short time.
>
> Many thanks,
>
> Graeme
>
> -----Original Message-----
> From: Ian Tickle [mailto:[log in to unmask]]
> Sent: 24 May 2012 10:20
> To: Winter, Graeme (DLSLtd,RAL,DIA)
> Cc: [log in to unmask]
> Subject: Re: --auto column labels
>
> Hi Graeme
>
> The way I would do it would be to ignore the output MTZ and use the refined co-ordinates with the original HKLF file converted to MTZ in a run of Refmac with 0 cycles (and unrestrained to avoid having to worry about any ligand dictionaries). That way you get the correct coefficients with the correct labels (and you get the difference map as a bonus!).
>
> Cheers
>
> -- Ian
>
>
> On 24 May 2012 09:27, <[log in to unmask]> wrote:
>> Hi Folks,
>>
>>
>>
>> I would like to load a phased mtz file from shelxe / convert2mtz
>> automatically in coot:
>>
>>
>>
>> (from mtzdmp)
>>
>>
>>
>> * Column Labels :
>>
>>
>>
>> H K L F FOM PHI SIGF FreeF_flag
>>
>>
>>
>> * Column Types :
>>
>>
>>
>> H H H F W P Q I
>>
>>
>>
>> * Associated datasets :
>>
>>
>>
>> 0 0 0 0 0 0 0 0
>>
>>
>>
>> I see from the manual I need:
>>
>>
>>
>> --auto filename for auto-reading mtz files (mtz file has the default
>> labels FWT, PHWT)
>>
>>
>>
>> Is there an easy way to join these up? I just want to be able to
>> inspect the map. I use this already to automatically show results from
>> refmac, which works very nicely indeed.
>>
>>
>>
>> Many thanks,
>>
>>
>>
>> Graeme
>
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