-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 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:[email protected]] Sent: Wednesday, April 20, 2016 3:46 PM To: Keller, Jacob Cc: [email protected] 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:[email protected]] Sent: Wednesday, April 20, 2016 3:05 PM To: [email protected] 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: [email protected] *******************************************
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb Unsubscribe: [email protected]
-- -- 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 GPG Key ID = A46BEE1A -----BEGIN PGP SIGNATURE----- Version: GnuPG v2 iD8DBQFXF+1jUxlJ7aRr7hoRArbXAKDWTnOAiVrgWeUKPg7WB2zhoArZ3ACgs6Or keCTbaxaN3hYlQexUcdyjKI= =3g2V -----END PGP SIGNATURE-----