Pull Request №681 RosettaCommons/rosetta/main ← everyday847/rosetta/differentiable-parametric
Merge: cf532f89b6bbb7e67fd75031f3cc2aa95fb5ce19←66ea3c3c82c9b9a8645bd6966946f26478975b02
Add differentiable parametric backbone minimization
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Merge commit message:
Fix sidechain drift during parametric minimization, add trajectory dump
Sidechain fix: after setting backbone XYZ from Crick equations,
sync the atom tree's internal coordinates by reading phi/psi/omega
back from the new Cartesian positions and writing them as torsions.
Without this, the atom tree retains the old backbone frame and
sidechains don't follow the backbone when it moves.
Trajectory visualization: ParametricAtomTreeMultifunc can now dump
a PDB at each function evaluation via set_trajectory_dump(). Enabled
automatically when the AtomTreeMinimizer tracer is at Debug level
(-out:levels core.optimization.AtomTreeMinimizer:debug).