Module sasa 

Shrake-Rupley solvent-accessible surface area (SASA) algorithm.

Distributes test points on a sphere around each atom (van der Waals radius plus probe radius), counts how many points are NOT buried inside a neighbor, and scales to area.

Reference: A. Shrake & J.A. Rupley, J. Mol. Biol. 79, 351–371, 1973.

Structs

SasaResult

Result of a SASA calculation.

Constants

DEFAULT_NUM_POINTS

Default number of test points per atom sphere (92 is a common choice, 960 or 2562 give higher accuracy).

DEFAULT_PROBE_RADIUS

Default probe radius (water) in Ångström.

Functions

compute_sasa

Compute solvent-accessible surface area for a set of atoms.

compute_sasa_parallel

Compute SASA using rayon to evaluate atoms independently.

vdw_radius

Van der Waals radii (Å) by atomic number (Bondi radii).