Hi Tim,
Thanks, this seems like a good plan. As I don't get to do much refinement I have never really spent much time worrying about FWT, FOM etc. I should read Randy's papers more I guess.
Best wishes,
Graeme
BTW - does everyone have to confirm every message to the mailing list?
-----Original Message-----
From: Mailing list for users of COOT Crystallographic Software [mailto:[log in to unmask]] On Behalf Of Tim Gruene
Sent: 24 May 2012 10:31
To: [log in to unmask]
Subject: Re: --auto column labels
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Hi Graeme,
So far I never noticed any difference between using or not using FOM into account from a phs-file, so if you only want to display the resulting map from shelxe DM I would not bother about whether this is mathematically correct.
I DON'T think FWT=F*FOM: as far as I understand FWT are the sigmaA weighted amplitudes and I don't think shelxe calculates sigmaA weighted coefficients.
Regards,
Tim
On 05/24/12 10:47, [log in to unmask] wrote:
> Hi Tim,
>
> A good answer, but I thought FWT = F * FOM? So this would not include
> the FOM's for the reflections? If I have this wrong that would be
> great.
>
> Thanks,
>
> Graeme
>
> -----Original Message----- From: Tim Gruene
> [mailto:[log in to unmask]] Sent: 24 May 2012 09:46 To:
> Winter, Graeme (DLSLtd,RAL,DIA) Cc: [log in to unmask] Subject:
> Re: --auto column labels
>
> Hi Graeme, why don't you name the column types FWT and PHWT as you
> convert the phs-file to mtz?
>
> You can also read in the phs-file directly given a cell, although I am
> not aware of an automated way.
>
> Cheers, Tim
>
> On 05/24/12 10:27, [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
>
>
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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