biopython v1.71.0 Bio.PDB.HSExposure.HSExposureCA
Class to calculate HSE based on the approximate CA-CB vectors.
Uses three consecutive CA positions.
Link to this section Summary
Functions
Initialse class
Calculate approx CA-CB direction (PRIVATE)
Write PyMol script for visualization
Link to this section Functions
Initialse class.
:param model: the model that contains the residues :type model: L{Model}
:param radius: radius of the sphere (centred at the CA atom) :type radius: float
:param offset: number of flanking residues that are ignored
in the calculation of the number of neighbors
:type offset: int
Calculate approx CA-CB direction (PRIVATE).
Calculate the approximate CA-CB direction for a central CA atom based on the two flanking CA positions, and the angle with the real CA-CB vector.
The CA-CB vector is centered at the origin.
:param r1, r2, r3: three consecutive residues :type r1, r2, r3: L{Residue}
Write PyMol script for visualization.
Write a PyMol script that visualizes the pseudo CB-CA directions at the CA coordinates.
:param filename: the name of the pymol script file :type filename: string