Common

{
open Xyz_parser
}

let eol = ['\n']
let white = [' ' '\t']+
let word = [^' ' '\t' '\n']+
let letter = ['A'-'Z' 'a'-'z']
let integer = ['0'-'9']+
let real = '-'? (integer '.' integer | integer '.' | '.' integer) (['e' 'E'] ('+'|'-')? integer)?


rule read_all = parse
  | eof            { EOF }
  | eol            { EOL }
  | white   as w   { SPACE w }
  | integer as i   { INTEGER (int_of_string i) }
  | real    as f   { FLOAT (float_of_string f) }
  | word    as w   { WORD w }


{
(* DEBUG
 let () =
   let ic = open_in "h2o.xyz" in
   let lexbuf = Lexing.from_channel ic in
   while true do
     let s =
      match read_all lexbuf with
      | EOL -> "EOL"
      | SPACE w -> "SPACE("^w^")"
      | INTEGER i -> "INTEGER("^(string_of_int i)^")"
      | FLOAT f -> "FLOAT("^(string_of_float f)^")"
      | WORD w -> "WORD("^w^")"
      | EOF -> "EOF"
     in
     print_endline s
   done;
*)
}

%{
open Common

let make_angstrom x y z =
  Coordinate.(make_angstrom {
    x ; y ; z
  })

let output_of f x y z =
  let a = make_angstrom x y z in
  fun e ->
  {
    Xyz_ast.
    element = f e;
    coord = a ;
  }

let output_of_string = output_of Element.of_string
let output_of_int    = output_of Element.of_int

%}

%token EOL
%token <string> SPACE
%token <string> WORD
%token <int> INTEGER
%token <float> FLOAT
%token EOF

%start input
%type <Xyz_ast.xyz_file> input

%% /* Grammar rules and actions follow */

input:
  | integer title atoms_xyz {
      {
        number_of_atoms = $1;
        file_title = $2;
        nuclei = $3;
      }
    }
;


integer:
  | INTEGER EOL { $1 }
  | INTEGER SPACE EOL { $1 }
  | SPACE INTEGER EOL { $2 }
  | SPACE INTEGER SPACE EOL { $2 }
;

title:
  | title_list EOL { $1 }
;

text:
  | WORD    { $1 }
  | SPACE   { $1 }
  | FLOAT   { (string_of_float $1)}
  | INTEGER { (string_of_int $1)}
;

title_list:
  | { "" }
  | title_list text { ($1 ^ $2) }
;

atoms_xyz:
  | atoms_list EOL { List.rev $1 }
  | atoms_list EOF { List.rev $1 }
;

atoms_list:
  | { [] }
  | atoms_list WORD    SPACE FLOAT SPACE FLOAT SPACE FLOAT       EOL { output_of_string $4 $6 $8 $2 :: $1 }
  | atoms_list WORD    SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { output_of_string $4 $6 $8 $2 :: $1 }
  | atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT       EOL { output_of_int    $4 $6 $8 $2 :: $1 }
  | atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { output_of_int    $4 $6 $8 $2 :: $1 }
  | atoms_list SPACE WORD    SPACE FLOAT SPACE FLOAT SPACE FLOAT       EOL { output_of_string $5 $7 $9 $3 :: $1 }
  | atoms_list SPACE WORD    SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { output_of_string $5 $7 $9 $3 :: $1 }
  | atoms_list SPACE INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT       EOL { output_of_int    $5 $7 $9 $3 :: $1 }
  | atoms_list SPACE INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { output_of_int    $5 $7 $9 $3 :: $1 }
;

open Common

type nucleus =
  {
    element: Element.t ;
    coord  : Coordinate.angstrom Coordinate.point;
  }

type xyz_file =
  {
    number_of_atoms : int ;
    file_title      : string ;
    nuclei          : nucleus list ;
  }