Energy updates in Rosetta 3.3

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  • This topic has 2 replies, 2 voices, and was last updated 13 years ago by Anonymous.
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    • #1051
      Anonymous

        Trying something like the following in C++ Rosetta 3.3:

        //-in:file::centroid
        P = new core::pose::Pose();
        Q = new core::pose::Pose();
        pose_from_pdb(P,”test.pdb”);
        pose_from_pdb(Q,”test2.pdb”);

        scoreFxn(P); //-501.22
        scoreFxn(Q); //-528.17

        for(size_t k=1; k<=P.n_residue(); k++)
        {

        • P.set_phi(k,Q.phi(k));
        • P.set_psi(k,Q.psi(k));
        • P.set_omega(k,Q.omega(k));

        }
        scoreFxn(P); //3826.51

        I realize that I could be setting conformations, poses, etc, directly, but more generally I’m wondering what needs to be updated to get correct scoring in such cases?
        use_nblist is false…

        Thanks

      • #6123
        Anonymous

          You should not need to update anything manually. Are the input poses identical in their residue sequence, bond lengths, and bond angles? What scorefunction terms are active?

        • #6130
          Anonymous

            That was it, bond angles/lengths were the problem. Thanks!

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