pdbrust 0.7.0

use pdbrust::parse_pdb_file;
use std::env;
use std::error::Error;

fn main() -> Result<(), Box<dyn Error>> {
    // Get the PDB file path from command line arguments
    let args: Vec<String> = env::args().collect();
    if args.len() != 2 {
        eprintln!("Usage: {} <pdb_file>", args[0]);
        std::process::exit(1);
    }

    let pdb_file = &args[1];
    println!("Reading PDB file: {}", pdb_file);

    // Read the PDB file
    let structure = parse_pdb_file(pdb_file)?;

    // Print basic information about the structure
    if let Some(header) = &structure.header {
        println!("Header: {}", header);
    }
    if let Some(title) = &structure.title {
        println!("Title: {}", title);
    }

    // Print statistics
    println!("\nStructure Statistics:");
    println!("Number of atoms: {}", structure.atoms.len());
    println!("Number of models: {}", structure.models.len());

    // Print chain information
    let chains = structure.get_chain_ids();
    println!("\nChains in structure: {}", chains.len());
    for chain_id in &chains {
        let residues = structure.get_residues_for_chain(chain_id);
        let sequence = structure.get_sequence(chain_id);
        println!(
            "Chain {}: {} residues, {} residues in SEQRES",
            chain_id,
            residues.len(),
            sequence.len()
        );
    }

    // Print connectivity information
    println!("\nConnectivity Information:");
    println!("Number of CONECT records: {}", structure.connects.len());
    println!("Number of disulfide bonds: {}", structure.ssbonds.len());

    // Print some remarks if present
    if !structure.remarks.is_empty() {
        println!("\nFirst few remarks:");
        for remark in structure.remarks.iter().take(3) {
            println!("REMARK {}: {}", remark.number, remark.content);
        }
    }

    // Example of getting connected atoms
    if !structure.atoms.is_empty() {
        println!("\nExample of atom connectivity:");
        let first_atom = &structure.atoms[0];
        let connected = structure.get_connected_atoms(first_atom.serial);
        println!(
            "Atom {} ({}) is connected to {} atoms",
            first_atom.serial,
            first_atom.name,
            connected.len()
        );
        for atom in connected {
            println!("  - Atom {} ({})", atom.serial, atom.name);
        }
    }

    Ok(())
}