Re: [phenixbb] Calculate average B-factor?
grep "^ATOM " filename.pdb | cut -c 61-66 | awk '{s+=$1;} END {print s/NR;}'
"Nobody likes a show off, Private"
Skipper
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<div>-------- Original message --------</div><div>From: Chen Zhao
Hi all, reading this beauty I would like to ask a question to the respective developers: Will the PDB format remain the working format for the users and only upon deposition will it be converted to PDBml for archiving purposes, or are the refinement programs (et al.) going to abandon PDB, too? Best, Tim On 10/04/2014 10:32 PM, Ed Pozharski wrote:
grep "^ATOM " filename.pdb | cut -c 61-66 | awk '{s+=$1;} END {print s/NR;}'
"Nobody likes a show off, Private" Skipper
Cheers
Sent on a Sprint Samsung Galaxy S® III
<div>-------- Original message --------</div><div>From: Chen Zhao
</div><div>Date:10/04/2014 4:03 PM (GMT-05:00) </div><div>To: PHENIX user mailing list </div><div>Subject: [phenixbb] Calculate average B-factor? </div><div> </div>Dear all, I am just wondering whether there is a command line tool in phenix that calculates the average B-factor of a PDB file? Can it deal with the ANISOU records (from TLS refinement or not) properly? I looked into previous posts but the --show-adp-statistics option in phenix.pdbtools seems to be no longer available in the version (1.9-1678) I installed.
Thank you so much, Chen
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On Sun, Oct 5, 2014 at 2:18 AM, Tim Gruene
reading this beauty I would like to ask a question to the respective developers: Will the PDB format remain the working format for the users and only upon deposition will it be converted to PDBml for archiving purposes, or are the refinement programs (et al.) going to abandon PDB, too?
We certainly have no plans to abandon PDB format entirely. I think over the long term what will happen is that programs will start adding optional features that require the use of mmCIF, and eventually mmCIF will become the default working format. This requires that we first convert all of our code to parse and use the advanced features of mmCIF internally, which will take some time. Whether the programs will have an option to output PDB files or whether you'll just need to use phenix.cif_as_pdb first is undecided. But this is thinking years in the future. What we probably won't be doing is trying to cram more and more information into REMARK records. My understanding was that the PDB was going to require that you deposit mmCIF files in the very near future - not converting them internally. Now that phenix.refine and Refmac can output mmCIF directly, there's really no reason to still deposit PDB and MTZ format. -Nat
participants (3)
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Ed Pozharski
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Nathaniel Echols
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Tim Gruene