mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 16:23:41 +02:00
59 lines
1.5 KiB
OCaml
59 lines
1.5 KiB
OCaml
/* Parses nuclear coordinates in xyz format */
|
|
|
|
%{
|
|
exception InputError of string
|
|
%}
|
|
|
|
%token EOL
|
|
%token <string> SPACE
|
|
%token <string> WORD
|
|
%token <int> INTEGER
|
|
%token <float> FLOAT
|
|
%token EOF
|
|
|
|
%start input
|
|
%type <(Element.t * Coordinate.t) array> input
|
|
|
|
%% /* Grammar rules and actions follow */
|
|
|
|
input:
|
|
| integer title atoms_xyz {
|
|
let len = List.length $3 in
|
|
if len <> $1 then
|
|
let error_msg = Printf.sprintf "%d atoms entered, expected %d" len $1 in
|
|
raise (InputError error_msg)
|
|
else
|
|
Array.of_list $3
|
|
}
|
|
|
|
integer:
|
|
| INTEGER EOL { $1 }
|
|
| INTEGER SPACE EOL { $1 }
|
|
|
|
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 { (Element.of_string $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
|
|
| atoms_list WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_string $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
|
|
| atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT EOL { (Element.of_int $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
|
|
| atoms_list INTEGER SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_int $2, Coordinate.of_3_floats $4 $6 $8 `Angstrom ) :: $1 }
|
|
|
|
|
|
|