Crate rust_sasa

RustSASA is a Rust library for computing the absolute solvent accessible surface area (ASA/SASA) of each atom in a given protein structure using the Shrake-Rupley algorithm[1].

Structs

• Atom
  This struct represents an individual Atom
• ChainResult
• ProteinResult
• ResidueResult

Enums

• SASACalcError
• SASALevel
  Can be used to specify output resolution of SASA computation for convenience.
• SASAResult

Functions

• calculate_sasa
  This function calculates the SASA for a given protein. The output level can be specified with the level attribute e.g: (SASALevel::Atom,SASALevel::Residue,etc…). Probe radius and n_points can be customized if not customized will default to 1.4, and 100 respectively. If you want more fine-grained control you may want to use calculate_sasa_internal instead.
• calculate_sasa_internal
  Takes the probe radius and number of points to use along with a list of Atoms as inputs and returns a Vec with SASA values for each atom. For most users it is recommend that you use calculate_sasa instead. This method can be used directly if you do not want to use pdbtbx to load PDB/mmCIF files or want to load them from a different source. Probe Radius Default: 1.4 Point Count Default: 100