QCaml/Nuclei/Nuclei_parser.mly

/* Parses basis sets in GAMESS format */

%{
exception InputError of string
%}

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

%start input_xyz
%type <Nuclei.xyz_input> input_xyz

%% /* Grammar rules and actions follow */

input_xyz:
  | 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
        ($2,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, [| $4;$6;$8 |]) :: $1 }
  | atoms_list WORD SPACE FLOAT SPACE FLOAT SPACE FLOAT SPACE EOL { (Element.of_string $2, [| $4;$6;$8 |]) :: $1 }

label:
  | FLOAT { Zmatrix.Value $1 }
  | WORD  { Zmatrix.Label $1 }

first_line:
  | WORD { $1 }

second_line:
  | WORD INTEGER label { ($1,$2,$3) }

third_line:
  | WORD INTEGER label INTEGER label { ($1,$2,$3,$4,$5) }

nth_line:
  | WORD INTEGER label INTEGER label INTEGER label { ($1,$2,$3,$4,$5,$6,$7) }