QCaml/Nuclei/Nuclei.ml

type t = (Element.t * Coordinate.t) array

let of_xyz_file ~filename =
  let lexbuf =
    let ic = open_in filename in
    Lexing.from_channel ic
  in
  Xyz_parser.input Nuclei_lexer.read_all lexbuf


let of_zmt_file ~filename =
  let ic = open_in filename in
  let rec aux accu =
    try
      let line = input_line ic in
      aux (line::accu)
    with End_of_file ->
      close_in ic;
      List.rev accu
      |> String.concat "\n"
  in aux []
  |> Zmatrix.of_string
  |> Zmatrix.to_xyz
  |> Array.map (fun (e,x,y,z) -> (e, Coordinate.of_3_floats x y z ))
    
let to_string atoms =
    "
                Nuclear Coordinates (Angstrom)
                ------------------------------

-----------------------------------------------------------------------
   Center   Atomic   Element          Coordinates (Angstroms)
            Number                 X             Y             Z
-----------------------------------------------------------------------
" ^
    (Array.mapi (fun i (e, coord) ->
         let coord =
           Coordinate.to_Angstrom coord
         in
         Printf.sprintf " %5d    %5d    %5s   %12.6f  %12.6f  %12.6f"
            (i+1)  (Element.to_int e)  (Element.to_string e) 
           (Coordinate.x coord) (Coordinate.y coord) (Coordinate.z coord)
       ) atoms
     |> Array.to_list
     |> String.concat "\n" ) ^
"
-----------------------------------------------------------------------

"


let file : string option ref = ref None

let set_file f =
  file := Some f

let nuclei = lazy(
  match !file with
  | None -> failwith "coordinate file not defined"
  | Some filename -> of_xyz_file ~filename
)