Calculating sasa per atom and atomid_map

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    • August 13, 2014 at 12:26 pm #1969
      Anonymous

        Hi,

        I am trying to calculate the sasa for each atom but I cannot get the arguments correct for rosetta.core.scoring.calc_per_atom_sasa.

        I guess for “utility::vector1< Real > & rsd_sasa” I can use rosetta.utility.vector1_Real().

        However, I have trouble with “id::AtomID_Map< Real > & atom_sasa”. I tried rosetta.core.id.AtomID_Map_AtomID() but it doesn’t match the C++ signature.

        I would like help to understand how to properly set in pyrosetta “id::AtomID_Map< Real > atom_sasa” as well as “id::AtomID_Map< bool > atom_subset” and initialise it to true for heavy only atoms.

        Many thanks for the help.

        Cheers,
        Ioannis

      • August 14, 2014 at 6:54 pm #10223
        Anonymous

          Loannis , i just committed fix for this. So our next build/weekly-releases should have bindings for AtomID_Map< bool > and AtomID_Map< Real >. At the movement however our binary building server is down because of hardware problem so it could be while before new binaries is ready. (this will not affect the weekly source release though).

          Best,

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