Hi Phil,
Thanks very much for working this out! I will probably use a modified version of the script you sent for now, then pick up the functionality in the build when it comes out.
Thanks again,
Jacob
-----Original Message-----
From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of Phil Evans
Sent: Thursday, April 21, 2016 11:50 AM
To: [log in to unmask]
Subject: Re: [ccp4bb] Merging Already-Scaled MTZs
I’ve modified Pointless (version 1.10.23) to allow to combine multiple merged files into an unmerged file for scaling in Aimless. I’ve committed it to CCP4 so it should appear in the nightly builds maybe tonight (if you can find them), and eventually into the distribution
Jacob, I can send you a Linux version if you want (I think my current Mac version won’t run elsewhere as it has too many dynamic libraries)
Scaling in Aimless is probably best done with the option
scale constant brotation 1
to give a scale and B-factor to each original file (which becomes a batch)
Not normally the recommended procedure, but it should run. I’ll try to make it work in the ccp4i2 pipeline (even if deprecated)
Phil
> On 21 Apr 2016, at 02:43, Keller, Jacob <[log in to unmask]> wrote:
>
> 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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