haddock_restraints

Function true_interface

Source 
pub fn true_interface(
    pdb: PDB,
    cutoff: &f64,
    pml: &Option<String>,
) -> Result<String, Box<dyn Error>>
Expand description

Analyzes the true interface of a protein structure and generates Ambiguous Interaction Restraints (AIRs).

This function reads a PDB file, identifies the true interface between chains based on a distance cutoff, creates interactors for each chain involved in the interface, and generates AIRs.

§Arguments

  • input_file - A string slice that holds the path to the input PDB file.
  • cutoff - A reference to a f64 value specifying the distance cutoff (in Angstroms) for determining interfaces.

§Returns

A Result<String, Box<dyn Error>> which is Ok(String) if the function completes successfully, or an Error if something goes wrong.