Hi all,
first of all thank you for providing an open source version of Rosetta.
Is it possible to access the derivative of the energy function wrt to the angular dof?
Could someone please provide a working example for this?
Or point out the right function or class for this task?
Thanks in advance for your help!
-Martin
The energy function terms mostly reside in src/core/scoring/methods. The derivatives are calculated on an individual basis.
The EnergyMethod base class has the function to request an individual EnergyMethod's derivative against a DOF. (eval_dof_derivative, line 151 of src/core/scoring/methods/EnergyMethod.hh). It's not really meant to be called from a high-level perspective but it will work.
If you want the derivative of the entire score function against a dof, then the ScoreFunction object has a similar function (also eval_dof_derivative, ScoreFunction.hh::634).
If you can't get that function to work feel free to ask for more help. Your willingness to be pointed me to a class makes me assume you want to familiarize yourself with the code?