mirror of https://gitlab.com/scemama/qmcchem.git
337 lines
7.1 KiB
OCaml
337 lines
7.1 KiB
OCaml
open Core.Std;;
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let input_data = "
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* Positive_float : float
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assert (x >= 0.) ;
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* Strictly_positive_float : float
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assert (x > 0.) ;
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* Negative_float : float
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assert (x <= 0.) ;
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* Strictly_negative_float : float
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assert (x < 0.) ;
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* Positive_int : int
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assert (x >= 0) ;
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* Strictly_positive_int : int
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assert (x > 0) ;
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* Negative_int : int
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assert (x <= 0) ;
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* Det_coef : float
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assert (x >= -1.) ;
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assert (x <= 1.) ;
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* Normalized_float : float
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assert (x <= 1.) ;
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assert (x >= 0.) ;
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* Strictly_negative_int : int
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assert (x < 0) ;
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* Non_empty_string : string
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assert (x <> \"\") ;
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* Det_number_max : int
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assert (x > 0) ;
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if (x > 100000000) then
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warning \"More than 100 million determinants\";
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"^
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(*
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"
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* States_number : int
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assert (x > 0) ;
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if (x > 100) then
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warning \"More than 100 states\";
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if (Ezfio.has_determinants_n_states_diag ()) then
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assert (x <= (Ezfio.get_determinants_n_states_diag ()))
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else if (Ezfio.has_determinants_n_states ()) then
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assert (x <= (Ezfio.get_determinants_n_states ()));
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* Bit_kind_size : int
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begin match x with
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| 8 | 16 | 32 | 64 -> ()
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| _ -> raise (Failure \"Bit_kind_size should be (8|16|32|64).\")
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end;
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* Bit_kind : int
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begin match x with
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| 1 | 2 | 4 | 8 -> ()
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| _ -> raise (Failure \"Bit_kind should be (1|2|4|8).\")
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end;
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* Bitmask_number : int
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assert (x > 0) ;
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"^
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*)
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"
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* MO_coef : float
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* MO_occ : float
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assert (x >= 0.);
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* AO_coef : float
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* AO_expo : float
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assert (x >= 0.) ;
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* AO_prim_number : int
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assert (x > 0) ;
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* Threshold : float
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assert (x >= 0.) ;
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assert (x <= 1.) ;
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* PT2_energy : float
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assert (x >=0.) ;
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* Elec_alpha_number : int
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assert (x > 0) ;
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* Elec_beta_number : int
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assert (x >= 0) ;
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* Elec_number : int
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assert (x > 0) ;
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* MD5 : string
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assert ((String.length x) = 32);
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* Rst_string : string
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* Weight : float
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assert (x >= 0.) ;
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* Block_id : int
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assert (x > 0) ;
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* Compute_node : string
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assert (x <> \"\") ;
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"
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;;
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let input_ezfio = "
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* MO_number : int
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mo_basis_mo_tot_num
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1 : 10000
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More than 10000 MOs
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* AO_number : int
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ao_basis_ao_num
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1 : 10000
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More than 10000 AOs
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* Nucl_number : int
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nuclei_nucl_num
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1 : 10000
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More than 10000 nuclei
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"^
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(*
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"
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* N_int_number : int
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determinants_n_int
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1 : 30
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N_int > 30
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* Det_number : int
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determinants_n_det
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1 : 100000000
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More than 100 million determinants
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"
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*)
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""
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;;
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let untouched = "
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"
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let template = format_of_string "
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module %s : sig
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type t with sexp
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val to_%s : t -> %s
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val of_%s : %s %s -> t
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val to_string : t -> string
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end = struct
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type t = %s with sexp
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let to_%s x = x
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let of_%s %s x = ( %s x )
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let to_string x = %s.to_string x
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end
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"
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;;
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let parse_input input=
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let rec parse result = function
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| [] -> result
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| ( "" , "" )::tail -> parse result tail
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| ( t , text )::tail ->
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let name,typ,params,params_val =
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match String.split ~on:':' t with
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| [name;typ] -> (name,typ,"","")
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| name::typ::params::params_val -> (name,typ,params,
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(String.concat params_val ~sep:":") )
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| _ -> assert false
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in
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let typ = String.strip typ
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and name = String.strip name in
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let typ_cap = String.capitalize typ in
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let newstring = Printf.sprintf template name typ typ typ params_val typ typ
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typ typ params ( String.strip text ) typ_cap
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in
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List.rev (parse (newstring::result) tail )
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in
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String.split ~on:'*' input
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|> List.map ~f:(String.lsplit2_exn ~on:'\n')
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|> parse []
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|> String.concat
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;;
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let ezfio_template = format_of_string "
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module %s : sig
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type t with sexp
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val to_%s : t -> %s
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val get_max : unit -> %s
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val of_%s : ?min:%s -> ?max:%s -> %s -> t
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val to_string : t -> string
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end = struct
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type t = %s with sexp
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let to_string x = %s.to_string x
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let get_max () =
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if (Ezfio.has_%s ()) then
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Ezfio.get_%s ()
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else
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%s
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let get_min () =
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%s
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let to_%s x = x
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let of_%s ?(min=get_min ()) ?(max=get_max ()) x =
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begin
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assert (x >= min) ;
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if (x > %s) then
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warning \"%s\";
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begin
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match max with
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| %s -> ()
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| i -> assert ( x <= i )
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end ;
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x
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end
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end
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"
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let parse_input_ezfio input=
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let parse s =
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match (
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String.split s ~on:'\n'
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|> List.filter ~f:(fun x -> (String.strip x) <> "")
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) with
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| [] -> ""
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| a :: b :: c :: d :: [] ->
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begin
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let (name,typ) = String.lsplit2_exn ~on:':' a
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and ezfio_func = b
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and (min, max) = String.lsplit2_exn ~on:':' c
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and msg = d
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in
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let (name, typ, ezfio_func, min, max, msg) =
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match (List.map [ name ; typ ; ezfio_func ; min ; max ; msg ] ~f:String.strip) with
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| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
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| _ -> assert false
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in
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Printf.sprintf ezfio_template
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name typ typ typ typ typ typ typ typ (String.capitalize typ)
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ezfio_func ezfio_func max min typ typ max msg min
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end
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| _ -> failwith "Error in input_ezfio"
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in
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String.split ~on:'*' input
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|> List.map ~f:parse
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|> String.concat
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(** EZFIO *)
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let create_ezfio_handler () =
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let lines =
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In_channel.with_file "ezfio.ml" ~f:In_channel.input_lines
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|> List.filteri ~f:(fun i _ -> i > 470)
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in
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let functions =
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List.map lines ~f:(fun x ->
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match String.split x ~on:' ' with
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| _ :: x :: "()" :: "=" :: f :: dir :: item :: _-> (x, f, dir, item)
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| _ :: x :: "=" :: f :: dir :: item :: _-> (x, f, dir, item)
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| _ -> ("","","","")
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)
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in
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let has_functions =
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List.filter functions ~f:(fun (x,_,_,_) -> String.is_prefix ~prefix:"has_" x)
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and get_functions =
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List.filter functions ~f:(fun (x,_,_,_) -> String.is_prefix ~prefix:"get_" x)
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in
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let result =
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[ "let decode_ezfio_message msg =
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match msg with " ] @
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(
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List.map get_functions ~f:(fun (x,f,d,i) ->
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let i =
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match (String.chop_suffix i ~suffix:";;") with
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| Some x -> x
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| None -> i
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in
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if (String.is_suffix f ~suffix:"_array") then
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Printf.sprintf " | \"%s\" ->
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Ezfio.read_string_array %s %s
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|> Ezfio.flattened_ezfio
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|> Array.to_list
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|> String.concat ~sep:\" \"" x d i
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else
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Printf.sprintf " | \"%s\" -> Ezfio.read_string %s %s" x d i
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)
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) @ (
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List.map has_functions ~f:(fun (x,_,_,_) ->
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Printf.sprintf " | \"%s\" -> if (Ezfio.%s ()) then \"T\" else \"F\"" x x
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)
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) @ [" | x -> failwith (x^\" : Unknown EZFIO function\")\n;;"]
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in
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String.concat result ~sep:"\n"
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(** Main *)
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let () =
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let input =
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String.concat ~sep:"\n"
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[ "open Core.Std\nlet warning = print_string\n\n" ;
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parse_input input_data ;
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parse_input_ezfio input_ezfio ;
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create_ezfio_handler ();
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untouched ]
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and old_input =
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let filename =
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"Qptypes.ml"
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in
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match Sys.file_exists filename with
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| `Yes -> In_channel.read_all "Qptypes.ml"
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| `No | `Unknown -> "empty"
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in
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if input <> old_input then
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Out_channel.write_all "Qptypes.ml" ~data:input
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