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Get nchi for heavy atoms

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Get nchi for heavy atoms


Is there a way to get the number of dihedral angles excluding the trailing hydrogen when it exists? I can manually check the residue types and subtract 1 when necessary, but I was wondering if this is already stored in a member field of Pose with an accessor function?


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Tue, 2014-11-04 19:04

Assuming you want the number of heavy atom chis, you can simply subtract the value returned by ResidueType::n_proton_chi () from the value returned by ResidueType::nchi()

While the Residue objects has a convenience function for nchi(), you'll have to get n_proton_chi() from the ResidueType itself (returned by Residue::type() ).

Tue, 2014-11-11 13:22