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criosx / molgroups

Composition space modeling for scattering data analysis
MIT License
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Euler angle rotations #24

Closed hoogerheide closed 3 years ago

hoogerheide commented 3 years ago

Adds two implementations of Euler angle rotations:

  1. DiscreteEuler: analogous to the molgroups.cc DiscreteEuler class, with a few small differences (there's a fnSet now). Rotations and slicing are pre-calculated and interpolations are performed to obtain the profiles. Advantage is the ability to use the Connolly method for solvent-excluded volume. Smoothing by sigma is done in real time.
  2. ContinuousEuler: takes as inputs x,y,z coordinates of each residue along with residue-specific properties like residue number, total scattering length and volume. Rotations and slicing are done in real time. Advantage is the ability to track the positions of each residue in real time. This may help set constraints on the positions and lengths of missing residue groups, for example.