diff --git a/src/bin/lightdock-rust.rs b/src/bin/lightdock-rust.rs index 712f43b..1196094 100644 --- a/src/bin/lightdock-rust.rs +++ b/src/bin/lightdock-rust.rs @@ -143,13 +143,21 @@ fn simulate(simulation_path: &str, setup: &SetupFile, swarm_filename: &str, step println!("Reading starting positions from {:?}", swarm_filename); let positions = parse_input_coordinates(swarm_filename); + let receptor_filename = if simulation_path == "" { + format!("{}{}", DEFAULT_LIGHTDOCK_PREFIX, setup.receptor_pdb) + } else { + format!("{}/{}{}", simulation_path, DEFAULT_LIGHTDOCK_PREFIX, setup.receptor_pdb) + }; // Parse receptor input PDB structure - let receptor_filename: String = format!("{}/{}{}", simulation_path, DEFAULT_LIGHTDOCK_PREFIX, setup.receptor_pdb); println!("Reading receptor input structure: {}", receptor_filename); let (receptor, _errors) = pdbtbx::open(&receptor_filename, pdbtbx::StrictnessLevel::Medium).unwrap(); + let ligand_filename = if simulation_path == "" { + format!("{}{}", DEFAULT_LIGHTDOCK_PREFIX, setup.ligand_pdb) + } else { + format!("{}/{}{}", simulation_path, DEFAULT_LIGHTDOCK_PREFIX, setup.ligand_pdb) + }; // Parse ligand input PDB structure - let ligand_filename: String = format!("{}/{}{}", simulation_path, DEFAULT_LIGHTDOCK_PREFIX, setup.ligand_pdb); println!("Reading ligand input structure: {}", ligand_filename); let (ligand, _errors) = pdbtbx::open(&ligand_filename, pdbtbx::StrictnessLevel::Medium).unwrap();