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ryanmcgreevy / ModelMaker

ModelMaker plugin of VMD
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Anchor residue as VMD selection #24

Closed maxscheurer closed 7 years ago

maxscheurer commented 7 years ago

@ryanmcgreevy, can you merge the branch if there are no conflicts with your upcoming commits, please?

ryanmcgreevy commented 7 years ago

Works for me, however do we really need to use VMD atomselection text here? Rosetta only uses a single residue for the anchor, so I would imagine the user will always be typing -anchor "resid X". Can we not just have the input be a residue number (following VMD's/the PDB's numbering) and convert that as appropriate to the corresponding Rosetta number?

Never mind. I saw your email after this comment. I can see you might also need to specify something like the chain, which makes sense!

maxscheurer commented 7 years ago

No, because one may have multiple chains in the pdb. Then, the "residue" numbering needs to be used. I think it's more intuitive to specify a whole selection to make it simple. The code, as implemented, also works if more than one residue is specified. @trudack, what do you think?

ryanmcgreevy commented 7 years ago

Yep, sorry I updated my previous comment right after posting it. I just committed some changes to update the README and abinitio usage text. I think I will go ahead and merge.

maxscheurer commented 7 years ago

Sorry, didn't see the updated comment :D