[phenixbb] Merging Already-Scaled MTZs

Tim Gruene tim.gruene at psi.ch
Wed Apr 20 13:58:05 PDT 2016


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Dear Jacob,

when you create a text file pointless.inp with the 4 lines

hklout 123.mtz
hklin 1.mtz
hklin 2.mtz
hklin 3.mtz

and run pointless with 
pointless < pointless.inp

it should read in several files. At least this works for 'xdsin'.

Aimless might still complain, it ca indeed be quite picky...

It's often the case when seemingly simple tasks are utterly cumbersome to do - 
I know that feeling. I often convert to text hkl file, then use xprep, and 
convert back to mtz...

Best,
Tim

On Wednesday, April 20, 2016 08:12:30 PM Keller, Jacob wrote:
> Well, at least from the GUI, aimless will only take unmerged mtzs. And
> pointless wants only one file. This seems like such a mundane task, but I
> can't get anything to do this. These file-parsing interludes are not my
> favorite part of crystallography, but seem to be all-too-common. Ugh.
> 
> JPK
> 
> -----Original Message-----
> From: Tim Gruene [mailto:tim.gruene at psi.ch]
> Sent: Wednesday, April 20, 2016 3:46 PM
> To: Keller, Jacob
> Cc: phenixbb at phenix-online.org
> Subject: Re: [phenixbb] Merging Already-Scaled MTZs
> 
> Hi Jacob,
> 
> I overlooked the s at mtz, i.e. I thought you wanted to re-merge a single
> data set. My apologize for this.
> 
> Your question is correctly formulated and perfectly valid.
> 
> I would try pointless (easy) or cad (a little tedious but more prone to
> work) followed with aimless and its keyword 'onlymerge'.
> 
> Best regards,
> Tim
> 
> On Wednesday, April 20, 2016 07:36:07 PM you wrote:
> > Depends on your definition of "merge." What verb would you use for the
> > process I am describing?
> > 
> > JPK
> > 
> > -----Original Message-----
> > From: Tim Gruene [mailto:tim.gruene at psi.ch]
> > Sent: Wednesday, April 20, 2016 3:05 PM
> > To: phenixbb at phenix-online.org
> > Cc: Keller, Jacob
> > Subject: Re: [phenixbb] Merging Already-Scaled MTZs
> > 
> > Dear Jacob,
> > 
> > it is technically not possible to merge relfection data twice, unless
> > you change to a higher symmetry space group: merging means replacing
> > symmetry related reflections with their mean.
> > 
> > For scaling this is different - couldn't you repeat the scaling step?
> > I am not sure if phenix contains data processing software, I thought
> > it starts at data analysis and structure solution.
> > 
> > Cheers,
> > Tim
> > 
> > On Wednesday, April 20, 2016 06:59:04 PM Keller, Jacob wrote:
> > > Dear Crystallographers,
> > > 
> > > I guess it is bad practice to merge/scale already-merged/scaled
> > > mtz's, but I have a special reason for wanting to do so. Does anyone
> > > know how this can be done in Phenix?
> > > 
> > > The reason is, if you're interested, that I want to detwin several
> > > different datasets to varying degrees, then merge them.
> > > 
> > > JPK
> > > 
> > > *******************************************
> > > Jacob Pearson Keller, PhD
> > > Looger Lab/HHMI Janelia Research Campus
> > > 19700 Helix Dr, Ashburn, VA 20147
> > > email: kellerj at janelia.hhmi.org
> > > *******************************************
> > > 
> > > 
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> > 
> > --
> > --
> > Paul Scherrer Institut
> > Tim Gruene
> > - persoenlich -
> > OFLC/102
> > CH-5232 Villigen PSI
> > phone: +41 (0)56 310 5297
> > 
> > GPG Key ID = A46BEE1A
> 
> --
> --
> Paul Scherrer Institut
> Tim Gruene
> - persoenlich -
> OFLC/102
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 5297
> 
> GPG Key ID = A46BEE1A
- -- 
- --
Paul Scherrer Institut
Tim Gruene
- - persoenlich -
OFLC/102
CH-5232 Villigen PSI
phone: +41 (0)56 310 5297

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