Okay, great! I will try this tomorrow, and hopefully it will work. I had not realized that Pointless would "de-merge" data (from the documentation, I gather each dataset has its own batch number after Pointless?)
Thanks a lot,
Jacob
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Phil Evans
Sent: Wednesday, April 20, 2016 5:28 PM
To: [log in to unmask]
Subject: Re: [ccp4bb] Merging Already-Scaled MTZs
You can’t do it in either of the CCP4 GUIs, but it can be done in a script, running Pointless 3 times
You should be able to do it more directly, but there is a bug or feature in Pointless that doesn’t work quite properly with merged input: I’ll have to fix it
something like
# convert 1st file to unmerged
pointless <<EOF
hklin file1.mtz
hklout unm1.mtz
EOF
# convert 2nd file to unmerged
pointless <<EOF
hklin file2.mtz
hklout unm2.mtz
EOF
# combine files, but reset cell because of program bug pointless <<EOF hklin unm1.mtz hklin unm2.mtz hklout unmerged12.mtz cell 34.15 54.81 68.00 90.00 90.00 90.00 # with your proper cell EOF
# scale the two bits of data together
aimless <<EOF
hklin unmerged12.mtz
scales constant
hklout merged.mtz
EOF
pointless << eof
> On 20 Apr 2016, at 17:58, Eleanor Dodson <[log in to unmask]> wrote:
>
> Well - you can read merged data into pointless in gui2 - not sure what will happen if you give two data sets.
>
> There is old software that allows you to assign a batch number to each data set - see GUI1 - can't remember details but it calls COMBAT.
>
> More tomorrow
> Eleanor
>
> On 20 April 2016 at 17:09, Keller, Jacob <[log in to unmask]> 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 CCP4?
>
>
>
> The reason is, if you’re interested, that I want to detwin several different datasets to varying degrees, then merge them.
>
>
>
> JPK
>
>
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