Energy updates in Rosetta 3.3

[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<.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

[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?

[Anonymous]

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

[Author]

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