diff --git a/src/main.rs b/src/main.rs index 5479208..1da8e4f 100644 --- a/src/main.rs +++ b/src/main.rs @@ -33,6 +33,13 @@ enum Commands { #[arg(help = "Cutoff distance for interface residues")] cutoff: f64, }, + #[command(about = "placeholder")] + UnambigTi { + #[arg(help = "PDB file")] + input: String, + #[arg(help = "Cutoff distance for interface residues")] + cutoff: f64, + }, #[command(about = "Generate Unambiguous restraints to keep molecules together during docking")] Restraint { #[arg(help = "PDB file")] @@ -45,7 +52,6 @@ enum Commands { #[arg(help = "Cutoff distance for interface residues")] cutoff: f64, }, - #[command(about = "Generate Z-restraints for a protein")] Z { #[arg(required = true, help = "Input file")] @@ -89,6 +95,9 @@ fn main() -> Result<(), Box> { Commands::Ti { input, cutoff } => { let _ = true_interface(input, cutoff); } + Commands::UnambigTi { input, cutoff } => { + let _ = unambig_ti(input, cutoff); + } Commands::Restraint { input } => { let _ = restraint_bodies(input); } @@ -172,6 +181,9 @@ fn gen_tbl(input_file: &str) { println!("{}", tbl); } +fn unambig_ti(input_file: &str, cutoff: &f64) -> Result> { + Ok("placeholder".to_string()) +} /// 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,