Easy access to haystack/query residue indices and range#43
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sroet
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Nov 12, 2018
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LGTM, the only thing that had me thinking for a while:
the residue selection in done with
"resSeq 32 to 38"Which is 1 based while the internal (&plot) index is 0 based
You might want to change to resid for the selection instead, for better matching.
selection ref: http://mdtraj.org/1.6.2/atom_selection.html
sroet
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Nov 13, 2018
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LGTM |
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Made some implementation changes: I decided that these are better as properties, and that @sroet: I think you have merge access now -- feel free to merge this after appveyor passes! |
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The example notebook previously showed how to find the residues for query/haystack atoms, and then how to get the max/min needed for plotting that subset. But that was more complicated than it needed to be, especially because I'm finding that those "zoomed in" contact maps are something that I want frequently.
This PR adds:
query_residues/haystack_residues: list of the residue indices for the query/haystackquery_residue_range/haystack_residue_range: max and min index values of the aboveThis makes it easy to adjust the plot axes with, e.g.,
Includes tests; updates example notebook.