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qp2/ocaml/qptypes_generator.ml
Anthony Scemama d4d4393956
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cas_ful -> cas_full
2023-11-11 16:13:23 +01:00

362 lines
8.4 KiB
OCaml

let global_replace x =
x
|> Str.global_replace (Str.regexp "Float.to_string") "string_of_float"
|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
|> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
let input_data = "
* Positive_float : float
if not (x >= 0.) then
raise (Invalid_argument (Printf.sprintf \"Positive_float : (x >= 0.) : x=%f\" x));
* Strictly_positive_float : float
if not (x > 0.) then
raise (Invalid_argument (Printf.sprintf \"Strictly_positive_float : (x > 0.) : x=%f\" x));
* Negative_float : float
if not (x <= 0.) then
raise (Invalid_argument (Printf.sprintf \"Negative_float : (x <= 0.) : x=%f\" x));
* Strictly_negative_float : float
if not (x < 0.) then
raise (Invalid_argument (Printf.sprintf \"Strictly_negative_float : (x < 0.) : x=%f\" x));
* Positive_int64 : int64
if not (x >= 0L) then
raise (Invalid_argument (Printf.sprintf \"Positive_int64 : (x >= 0L) : x=%s\" (Int64.to_string x)));
* Positive_int : int
if not (x >= 0) then
raise (Invalid_argument (Printf.sprintf \"Positive_int : (x >= 0) : x=%d\" x));
* Strictly_positive_int : int
if not (x > 0) then
raise (Invalid_argument (Printf.sprintf \"Strictly_positive_int : (x > 0) : x=%d\" x));
* Negative_int : int
if not (x <= 0) then
raise (Invalid_argument (Printf.sprintf \"Negative_int : (x <= 0) : x=%d\" x));
* Det_coef : float
if (x < -1.) || (x > 1.) then
raise (Invalid_argument (Printf.sprintf \"Det_coef : (-1. <= x <= 1.) : x=%f\" x));
* Normalized_float : float
if (x < 0.) || (x > 1.) then
raise (Invalid_argument (Printf.sprintf \"Normalized_float : (0. <= x <= 1.) : x=%f\" x));
* Strictly_negative_int : int
if not (x < 0) then
raise (Invalid_argument (Printf.sprintf \"Strictly_negative_int : (x < 0) : x=%d\" x));
* Non_empty_string : string
if (x = \"\") then
raise (Invalid_argument \"Non_empty_string\");
* Det_number_max : int
assert (x > 0) ;
if (x > 50_000_000_000) then
warning \"More than 50 billion determinants\";
* States_number : int
assert (x > 0) ;
if (x > 1000) then
warning \"More than 1000 states\";
* Bit_kind_size : int
begin match x with
| 8 | 16 | 32 | 64 -> ()
| _ -> raise (Invalid_argument \"Bit_kind_size should be (8|16|32|64).\")
end;
* Bit_kind : int
begin match x with
| 1 | 2 | 4 | 8 -> ()
| _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\")
end;
* MO_coef : float
* MO_occ : float
if x < 0. then 0. else
if x > 2. then 2. else
* AO_coef : float
* AO_expo : float
if (x < 0.) then
raise (Invalid_argument (Printf.sprintf \"AO_expo : (x >= 0.) : x=%f\" x));
* AO_prim_number : int
assert (x > 0) ;
* R_power : int
assert (x >= -2) ;
assert (x <= 8) ;
* Threshold : float
assert (x >= 0.) ;
assert (x <= 1.) ;
* Energy : float
assert (x <=0.) ;
* S2 : float
assert (x >=0.) ;
* PT2_energy : float
assert (x >=0.) ;
* Elec_alpha_number : int
assert (x > 0) ;
* Elec_beta_number : int
assert (x >= 0) ;
* Elec_number : int
assert (x > 0) ;
* MD5 : string
assert ((String.length x) = 32);
assert (
let a =
Array.init (String.length x) (fun i -> x.[i])
in
Array.fold_left (fun accu x -> accu && (x < 'g')) true a
);
* Rst_string : string
* AO_basis_name : string
assert (x <> \"\") ;
"
let input_ezfio = "
* MO_number : int
mo_basis_mo_num
1 : 10_000
More than 10_000 MOs
* AO_number : int
ao_basis_ao_num
1 : 10_000
More than 10_000 AOs
* Nucl_number : int
nuclei_nucl_num
1 : 10_000
More than 10_000 nuclei
* N_int_number : int
determinants_n_int
1 : 128
N_int > 128
* Det_number : int
determinants_n_det
1 : 50_000_000_000
More than 50 billion determinants
"
let untouched = "
module MO_guess : sig
type t [@@deriving sexp]
val to_string : t -> string
val of_string : string -> t
end = struct
type t =
| Huckel
| HCore
[@@deriving sexp]
let to_string = function
| Huckel -> \"Huckel\"
| HCore -> \"HCore\"
let of_string s =
match (String.lowercase_ascii s) with
| \"huckel\" -> Huckel
| \"hcore\" -> HCore
| _ -> raise (Invalid_argument (\"Wrong Guess type : \"^s))
end
module Disk_access : sig
type t [@@deriving sexp]
val to_string : t -> string
val of_string : string -> t
end = struct
type t =
| Read
| Write
| None
[@@deriving sexp]
let to_string = function
| Read -> \"Read\"
| Write -> \"Write\"
| None -> \"None\"
let of_string s =
match (String.lowercase_ascii s) with
| \"read\" -> Read
| \"write\" -> Write
| \"none\" -> None
| _ -> raise (Invalid_argument (\"Wrong IO type : \"^s))
end
module Perturbation : sig
type t [@@deriving sexp]
val to_string : t -> string
val of_string : string -> t
end = struct
type t =
| EN
| HF
| CFG
[@@deriving sexp]
let to_string = function
| EN -> \"EN\"
| HF -> \"HF\"
| CFG -> \"CFG\"
let of_string s =
match (String.lowercase_ascii s) with
| \"cfg\" -> CFG
| \"en\" -> EN
| \"hf\" -> HF
| _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))
end
"
let template = format_of_string "
module %s : sig
type t [@@deriving sexp]
val to_%s : t -> %s
val of_%s : %s %s -> t
val to_string : t -> string
end = struct
type t = %s [@@deriving sexp]
let to_%s x = x
let of_%s %s x = ( %s x )
let to_string x = %s.to_string x
end
"
let parse_input input=
print_string "open Sexplib.Std\nlet warning = print_string\n" ;
let rec parse result = function
| [] -> result
| ( "" , "" )::tail -> parse result tail
| ( t , text )::tail ->
let name,typ,params,params_val =
match String_ext.split ~on:':' t with
| [name;typ] -> (name,typ,"","")
| name::typ::params::params_val -> (name,typ,params,
(String.concat ":" params_val) )
| _ -> assert false
in
let typ = String_ext.strip typ
and name = String_ext.strip name in
let typ_cap = String.capitalize_ascii typ in
let newstring = Printf.sprintf template name typ typ typ params_val typ typ
typ typ params ( String_ext.strip text ) typ_cap
in
List.rev (parse (newstring::result) tail )
in
String_ext.split ~on:'*' input
|> List.map (String_ext.lsplit2_exn ~on:'\n')
|> parse []
|> String.concat ""
|> global_replace
|> print_string
let ezfio_template = format_of_string "
module %s : sig
type t [@@deriving sexp]
val to_%s : t -> %s
val get_max : unit -> %s
val of_%s : ?min:%s -> ?max:%s -> %s -> t
val to_string : t -> string
end = struct
type t = %s [@@deriving sexp]
let to_string x = %s.to_string x
let get_max () =
if (Ezfio.has_%s ()) then
Ezfio.get_%s ()
else
%s
let get_min () =
%s
let to_%s x = x
let of_%s ?(min=get_min ()) ?(max=get_max ()) x =
begin
assert (x >= min) ;
if (x > %s) then
warning \"%s\";
begin
match max with
| %s -> ()
| i ->
if ( x > i ) then
raise (Invalid_argument (Printf.sprintf \"%s: %%s\" (%s.to_string x) ))
end ;
x
end
end
"
let parse_input_ezfio input=
let parse s =
match (
String_ext.split s ~on:'\n'
|> List.filter (fun x -> (String_ext.strip x) <> "")
) with
| [] -> ""
| a :: b :: c :: d :: [] ->
begin
let (name,typ) = String_ext.lsplit2_exn ~on:':' a
and ezfio_func = b
and (min, max) = String_ext.lsplit2_exn ~on:':' c
and msg = d
in
let (name, typ, ezfio_func, min, max, msg) =
match List.map String_ext.strip [ name ; typ ; ezfio_func ; min ; max ; msg ] with
| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
| _ -> assert false
in
Printf.sprintf ezfio_template
name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ)
ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ)
end
| _ -> failwith "Error in input_ezfio"
in
String_ext.split ~on:'*' input
|> List.map parse
|> String.concat ""
|> global_replace
|> print_string
let () =
parse_input input_data ;
parse_input_ezfio input_ezfio;
print_endline untouched