mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-08-29 22:33:41 +02:00
337 lines
7.2 KiB
OCaml
337 lines
7.2 KiB
OCaml
open Core
|
|
|
|
let input_data = "
|
|
* Positive_float : float
|
|
assert (x >= 0.) ;
|
|
|
|
* Strictly_positive_float : float
|
|
assert (x > 0.) ;
|
|
|
|
* Negative_float : float
|
|
assert (x <= 0.) ;
|
|
|
|
* Strictly_negative_float : float
|
|
assert (x < 0.) ;
|
|
|
|
* Positive_int : int
|
|
assert (x >= 0) ;
|
|
|
|
* Strictly_positive_int : int
|
|
assert (x > 0) ;
|
|
|
|
* Negative_int : int
|
|
assert (x <= 0) ;
|
|
|
|
* Det_coef : float
|
|
assert (x >= -1.) ;
|
|
assert (x <= 1.) ;
|
|
|
|
* Normalized_float : float
|
|
assert (x <= 1.) ;
|
|
assert (x >= 0.) ;
|
|
|
|
* Strictly_negative_int : int
|
|
assert (x < 0) ;
|
|
|
|
* Non_empty_string : string
|
|
assert (x <> \"\") ;
|
|
|
|
|
|
* Det_number_max : int
|
|
assert (x > 0) ;
|
|
if (x > 100000000) then
|
|
warning \"More than 100 million determinants\";
|
|
"^
|
|
(*
|
|
"
|
|
* States_number : int
|
|
assert (x > 0) ;
|
|
if (x > 100) then
|
|
warning \"More than 100 states\";
|
|
if (Ezfio.has_determinants_n_states_diag ()) then
|
|
assert (x <= (Ezfio.get_determinants_n_states_diag ()))
|
|
else if (Ezfio.has_determinants_n_states ()) then
|
|
assert (x <= (Ezfio.get_determinants_n_states ()));
|
|
|
|
* Bit_kind_size : int
|
|
begin match x with
|
|
| 8 | 16 | 32 | 64 -> ()
|
|
| _ -> raise (Failure \"Bit_kind_size should be (8|16|32|64).\")
|
|
end;
|
|
|
|
* Bit_kind : int
|
|
begin match x with
|
|
| 1 | 2 | 4 | 8 -> ()
|
|
| _ -> raise (Failure \"Bit_kind should be (1|2|4|8).\")
|
|
end;
|
|
|
|
* Bitmask_number : int
|
|
assert (x > 0) ;
|
|
"^
|
|
*)
|
|
"
|
|
|
|
* MO_coef : float
|
|
|
|
* MO_occ : float
|
|
assert (x >= 0.);
|
|
|
|
* AO_coef : float
|
|
|
|
* AO_expo : float
|
|
assert (x >= 0.) ;
|
|
|
|
* AO_prim_number : int
|
|
assert (x > 0) ;
|
|
|
|
* Threshold : float
|
|
assert (x >= 0.) ;
|
|
assert (x <= 1.) ;
|
|
|
|
* 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);
|
|
|
|
* Rst_string : string
|
|
|
|
|
|
* Weight : float
|
|
assert (x >= 0.) ;
|
|
|
|
* Block_id : int
|
|
assert (x > 0) ;
|
|
|
|
* Compute_node : string
|
|
assert (x <> \"\") ;
|
|
|
|
"
|
|
;;
|
|
|
|
let input_ezfio = "
|
|
* MO_number : int
|
|
mo_basis_mo_tot_num
|
|
1 : 10000
|
|
More than 10000 MOs
|
|
|
|
* AO_number : int
|
|
ao_basis_ao_num
|
|
1 : 10000
|
|
More than 10000 AOs
|
|
|
|
* Nucl_number : int
|
|
nuclei_nucl_num
|
|
1 : 10000
|
|
More than 10000 nuclei
|
|
|
|
"^
|
|
(*
|
|
"
|
|
* N_int_number : int
|
|
determinants_n_int
|
|
1 : 30
|
|
N_int > 30
|
|
|
|
* Det_number : int
|
|
determinants_n_det
|
|
1 : 100000000
|
|
More than 100 million determinants
|
|
"
|
|
*)
|
|
""
|
|
;;
|
|
|
|
let untouched = "
|
|
"
|
|
|
|
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=
|
|
let rec parse result = function
|
|
| [] -> result
|
|
| ( "" , "" )::tail -> parse result tail
|
|
| ( t , text )::tail ->
|
|
let name,typ,params,params_val =
|
|
match String.split ~on:':' t with
|
|
| [name;typ] -> (name,typ,"","")
|
|
| name::typ::params::params_val -> (name,typ,params,
|
|
(String.concat params_val ~sep:":") )
|
|
| _ -> assert false
|
|
in
|
|
let typ = String.strip typ
|
|
and name = String.strip name in
|
|
let typ_cap = String.capitalize typ in
|
|
let newstring = Printf.sprintf template name typ typ typ params_val typ typ
|
|
typ typ params ( String.strip text ) typ_cap
|
|
in
|
|
List.rev (parse (newstring::result) tail )
|
|
in
|
|
String.split ~on:'*' input
|
|
|> List.map ~f:(String.lsplit2_exn ~on:'\n')
|
|
|> parse []
|
|
|> String.concat
|
|
;;
|
|
|
|
|
|
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 -> assert ( x <= i )
|
|
end ;
|
|
x
|
|
end
|
|
end
|
|
"
|
|
|
|
|
|
let parse_input_ezfio input=
|
|
let parse s =
|
|
match (
|
|
String.split s ~on:'\n'
|
|
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
|
) with
|
|
| [] -> ""
|
|
| a :: b :: c :: d :: [] ->
|
|
begin
|
|
let (name,typ) = String.lsplit2_exn ~on:':' a
|
|
and ezfio_func = b
|
|
and (min, max) = String.lsplit2_exn ~on:':' c
|
|
and msg = d
|
|
in
|
|
let (name, typ, ezfio_func, min, max, msg) =
|
|
match (List.map [ name ; typ ; ezfio_func ; min ; max ; msg ] ~f:String.strip) 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 typ)
|
|
ezfio_func ezfio_func max min typ typ max msg min
|
|
end
|
|
| _ -> failwith "Error in input_ezfio"
|
|
in
|
|
String.split ~on:'*' input
|
|
|> List.map ~f:parse
|
|
|> String.concat
|
|
|
|
|
|
(** EZFIO *)
|
|
let create_ezfio_handler () =
|
|
let lines =
|
|
In_channel.with_file "ezfio.ml" ~f:In_channel.input_lines
|
|
|> List.filteri ~f:(fun i _ -> i > 470)
|
|
in
|
|
let functions =
|
|
List.map lines ~f:(fun x ->
|
|
match String.split x ~on:' ' with
|
|
| _ :: x :: "()" :: "=" :: f :: dir :: item :: _-> (x, f, dir, item)
|
|
| _ :: x :: "=" :: f :: dir :: item :: _-> (x, f, dir, item)
|
|
| _ -> ("","","","")
|
|
)
|
|
in
|
|
let has_functions =
|
|
List.filter functions ~f:(fun (x,_,_,_) -> String.is_prefix ~prefix:"has_" x)
|
|
and get_functions =
|
|
List.filter functions ~f:(fun (x,_,_,_) -> String.is_prefix ~prefix:"get_" x)
|
|
in
|
|
let result =
|
|
[ "let decode_ezfio_message msg =
|
|
match msg with " ] @
|
|
(
|
|
List.map get_functions ~f:(fun (x,f,d,i) ->
|
|
let i =
|
|
match (String.chop_suffix i ~suffix:";;") with
|
|
| Some x -> x
|
|
| None -> i
|
|
in
|
|
if (String.is_suffix f ~suffix:"_array") then
|
|
Printf.sprintf " | \"%s\" ->
|
|
Ezfio.read_string_array %s %s
|
|
|> Ezfio.flattened_ezfio
|
|
|> Array.to_list
|
|
|> String.concat ~sep:\" \"" x d i
|
|
else
|
|
Printf.sprintf " | \"%s\" -> Ezfio.read_string %s %s" x d i
|
|
)
|
|
) @ (
|
|
List.map has_functions ~f:(fun (x,_,_,_) ->
|
|
Printf.sprintf " | \"%s\" -> if (Ezfio.%s ()) then \"T\" else \"F\"" x x
|
|
)
|
|
) @ [" | x -> failwith (x^\" : Unknown EZFIO function\")\n;;"]
|
|
in
|
|
String.concat result ~sep:"\n"
|
|
|
|
(** Main *)
|
|
|
|
let () =
|
|
let input =
|
|
String.concat ~sep:"\n"
|
|
[ "open Core\nlet warning = print_string\n\n" ;
|
|
parse_input input_data ;
|
|
parse_input_ezfio input_ezfio ;
|
|
create_ezfio_handler ();
|
|
untouched ]
|
|
|
|
and old_input =
|
|
let filename =
|
|
"Qptypes.ml"
|
|
in
|
|
match Sys.file_exists filename with
|
|
| `Yes -> In_channel.read_all "Qptypes.ml"
|
|
| `No | `Unknown -> "empty"
|
|
|
|
in
|
|
|
|
if input <> old_input then
|
|
Out_channel.write_all "Qptypes.ml" ~data:input
|
|
|
|
|
|
|
|
|