Using a broker file with relax

[Anonymous]

Hello,

I am working on trying to incorporate PCS into a full atom relax protocol. I have been trying to use the PCS energy method in rosetta which uses a broker file. Is it possible to use a broker file with relax?

I am using the relax application and the claimer PseudocontactShiftEnergyController. In addition to the normal arguments for a relax I passed these arguments for the broker “-broker::setup broker.txt -run:protocol broker -overwrite” as well as used this argument “-score:weights file.wts” and set the pcs weight in the file. When I ran this the error indicated that the broker file was not being read.

Thank you in advance and if you need any information let me know.

[Anonymous]

Currently, the only applications which recognize the TopologyBroker are abinito, and to a limited extent score and score_jd2. Using any other application will not load the topology broker, and with the way PCS is currently set up, will not permit proper PCS scoring.

I *think* there might be a way around it, if you’re willing to edit the source code slightly. What you’d need to do in order to get the relax application to read in the broker setup file is to edit the Rosetta/main/source/src/apps/public/relax.cc file. What you’d need to do is add the 11 lines from Rosetta/main/source/src/apps/public/analysis/score_jd2.cc that are right after the call to devel::init(). These start with the comment “//The following lines are to ensure one can rescore the pcs energy term (that uses TopologyClaimer)” and end right before the “//MyScoreMover” comment. If you put these in a comparable location in the relax.cc file (that is, right after the devel::init() call) and recompile, I think relax will now be able to read in the broker setup file – at least well enough to score with PCS (other broker features will not necessarily be present). 

[Anonymous]

I tried your work around and it is working. Thank you for your help.

[Author]

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