Strating to remove Core
This commit is contained in:
parent
8523096a90
commit
3764b2b45d
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@ -1,4 +1,3 @@
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open Core
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module Tcp : sig
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type t
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@ -8,7 +7,7 @@ module Tcp : sig
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end = struct
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type t = string
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let of_string x =
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if not (String.is_prefix ~prefix:"tcp://" x) then
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if not (String_ext.is_prefix ~prefix:"tcp://" x) then
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invalid_arg "Address Invalid"
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;
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x
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@ -26,7 +25,7 @@ module Ipc : sig
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end = struct
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type t = string
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let of_string x =
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assert (String.is_prefix ~prefix:"ipc://" x);
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assert (String_ext.is_prefix ~prefix:"ipc://" x);
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x
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let create name =
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Printf.sprintf "ipc://%s" name
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@ -41,7 +40,7 @@ module Inproc : sig
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end = struct
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type t = string
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let of_string x =
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assert (String.is_prefix ~prefix:"inproc://" x);
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assert (String_ext.is_prefix ~prefix:"inproc://" x);
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x
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let create name =
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Printf.sprintf "inproc://%s" name
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@ -1,4 +1,4 @@
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open Core
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open Sexplib.Std
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open Qptypes
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type t = (Gto.t * Nucl_number.t) list [@@deriving sexp]
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@ -16,7 +16,7 @@ let read in_channel at_number =
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(** Find an element in the basis set file *)
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let find in_channel element =
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In_channel.seek in_channel 0L;
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seek_in in_channel 0;
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let element_read = ref Element.X in
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while !element_read <> element
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do
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@ -56,13 +56,13 @@ let to_string_general ~fmt ~atom_sep ?ele_array b =
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do_work ((Gto.to_string ~fmt g)::accu) n tail
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in
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do_work [new_nucleus 1] 1 b
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|> String.concat ~sep:"\n"
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|> String.concat "\n"
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let to_string_gamess ?ele_array =
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to_string_general ?ele_array ~fmt:Gto.Gamess ~atom_sep:""
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let to_string_gaussian ?ele_array b =
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String.concat ~sep:"\n"
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String.concat "\n"
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[ to_string_general ?ele_array ~fmt:Gto.Gaussian ~atom_sep:"****" b ; "****" ]
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let to_string ?(fmt=Gto.Gamess) =
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@ -1,5 +1,5 @@
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open Core;;
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open Qptypes;;
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open Qptypes
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open Sexplib.Std
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type t = int64 array [@@deriving sexp]
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@ -9,8 +9,8 @@ let to_int64_array (x:t) = (x:int64 array)
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let to_alpha_beta x =
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let x = to_int64_array x in
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let n_int = (Array.length x)/2 in
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( Array.init n_int ~f:(fun i -> x.(i)) ,
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Array.init n_int ~f:(fun i -> x.(i+n_int)) )
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( Array.init n_int (fun i -> x.(i)) ,
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Array.init n_int (fun i -> x.(i+n_int)) )
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let to_bitlist_couple x =
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@ -28,12 +28,14 @@ let bitlist_to_string ~mo_tot_num x =
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let len =
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MO_number.to_int mo_tot_num
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in
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List.map x ~f:(function
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| Bit.Zero -> "-"
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| Bit.One -> "+"
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)
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|> String.concat
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|> String.sub ~pos:0 ~len
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let s =
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List.map (function
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| Bit.Zero -> "-"
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| Bit.One -> "+"
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) x
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|> String.concat ""
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in
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String.sub s 0 len
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@ -77,6 +79,6 @@ let to_string ~mo_tot_num x =
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let (xa,xb) = to_bitlist_couple x in
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[ " " ; bitlist_to_string ~mo_tot_num xa ; "\n" ;
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" " ; bitlist_to_string ~mo_tot_num xb ]
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|> String.concat
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|> String.concat ""
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25
ocaml/Gto.ml
25
ocaml/Gto.ml
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@ -1,5 +1,5 @@
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open Core
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open Qptypes
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open Sexplib.Std
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exception GTO_Read_Failure of string
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exception End_Of_Basis
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@ -15,7 +15,7 @@ type t =
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let of_prim_coef_list pc =
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let (p,c) = List.hd_exn pc in
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let (p,c) = List.hd pc in
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let sym = p.GaussianPrimitive.sym in
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let rec check = function
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| [] -> `OK
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@ -37,12 +37,12 @@ let of_prim_coef_list pc =
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let read_one in_channel =
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(* Fetch number of lines to read on first line *)
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let buffer = input_line in_channel in
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if ( (String.strip buffer) = "" ) then
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if ( (String_ext.strip buffer) = "" ) then
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raise End_Of_Basis;
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let sym_str = String.sub buffer 0 2 in
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let n_str = String.sub buffer 2 ((String.length buffer)-2) in
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let sym = Symmetry.of_string (String.strip sym_str) in
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let n = Int.of_string (String.strip n_str) in
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let sym = Symmetry.of_string (String_ext.strip sym_str) in
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let n = int_of_string (String_ext.strip n_str) in
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(* Read all the primitives *)
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let rec read_lines result = function
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| 0 -> result
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@ -50,18 +50,19 @@ let read_one in_channel =
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begin
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let line_buffer = input_line in_channel in
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let buffer = line_buffer
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|> String.split ~on:' '
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|> List.filter ~f:(fun x -> x <> "")
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|> String_ext.split ~on:' '
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|> List.filter (fun x -> x <> "")
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in
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match buffer with
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| [ j ; expo ; coef ] ->
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begin
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let coef = String.tr ~target:'D' ~replacement:'e' coef
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let coef =
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Str.global_replace (Str.regexp "D") "e" coef
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in
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let p =
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GaussianPrimitive.of_sym_expo sym
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(AO_expo.of_float (Float.of_string expo) )
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and c = AO_coef.of_float (Float.of_string coef) in
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(AO_expo.of_float (float_of_string expo) )
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and c = AO_coef.of_float (float_of_string coef) in
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read_lines ( (p,c)::result) (i-1)
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end
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| _ -> raise (GTO_Read_Failure line_buffer)
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@ -89,7 +90,7 @@ let to_string_gamess { sym = sym ; lc = lc } =
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do_work (result::accu) (i+1) tail
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in
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(do_work [result] 1 lc)
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|> String.concat ~sep:"\n"
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|> String.concat "\n"
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(** Write the GTO in Gaussian format *)
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@ -109,7 +110,7 @@ let to_string_gaussian { sym = sym ; lc = lc } =
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do_work (result::accu) (i+1) tail
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in
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(do_work [result] 1 lc)
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|> String.concat ~sep:"\n"
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|> String.concat "\n"
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(** Transform the gto to a string *)
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@ -1,5 +1,5 @@
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open Core;;
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open Qptypes;;
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open Qptypes
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open Sexplib.Std
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type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
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@ -10,14 +10,14 @@ let of_basis b =
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begin
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let new_accu =
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Symmetry.Xyz.of_symmetry g.Gto.sym
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|> List.rev_map ~f:(fun x-> (x,g,n))
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|> List.rev_map (fun x-> (x,g,n))
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in
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do_work (new_accu@accu) tail
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end
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in
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do_work [] b
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|> List.rev
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;;
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let to_basis b =
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let rec do_work accu = function
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@ -25,7 +25,7 @@ let to_basis b =
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| (s,g,n)::tail ->
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let first_sym =
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Symmetry.Xyz.of_symmetry g.Gto.sym
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|> List.hd_exn
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|> List.hd
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in
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let new_accu =
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if ( s = first_sym ) then
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@ -36,19 +36,19 @@ let to_basis b =
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do_work new_accu tail
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in
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do_work [] b
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;;
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let to_string b =
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let middle = List.map ~f:(fun (x,y,z) ->
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"( "^((Int.to_string (Nucl_number.to_int z)))^", "^
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let middle = List.map (fun (x,y,z) ->
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"( "^((string_of_int (Nucl_number.to_int z)))^", "^
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(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
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^" )"
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) b
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|> String.concat ~sep:",\n"
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|> String.concat ",\n"
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in "("^middle^")"
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;;
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include To_md5;;
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include To_md5
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let to_md5 = to_md5 sexp_of_t
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;;
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@ -1,4 +1,4 @@
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open Core
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open Sexplib
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(*
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let rec transpose = function
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@ -14,12 +14,12 @@ let rec transpose = function
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let input_to_sexp s =
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let result =
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String.split_lines s
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|> List.filter ~f:(fun x->
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(String.strip x) <> "")
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|> List.map ~f:(fun x->
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"("^(String.tr '=' ' ' x)^")")
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|> String.concat
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String_ext.split ~on:'\n' s
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|> List.filter (fun x-> (String_ext.strip x) <> "")
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|> List.map (fun x-> "("^
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(Str.global_replace (Str.regexp "=") " " x)
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^")")
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|> String.concat ""
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in
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print_endline ("("^result^")");
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"("^result^")"
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@ -29,10 +29,10 @@ let rmdir dirname =
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let rec remove_one dir =
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Sys.chdir dir;
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Sys.readdir "."
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|> Array.iter ~f:(fun x ->
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match (Sys.is_directory x, Sys.is_file x) with
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| (`Yes, _) -> remove_one x
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| (_, `Yes) -> Sys.remove x
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|> Array.iter (fun x ->
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match (Sys.is_directory x, Sys.file_exists x) with
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| (true, _) -> remove_one x
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| (_, true) -> Sys.remove x
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| _ -> failwith ("Unable to remove file "^x^".")
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);
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Sys.chdir "..";
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@ -1,4 +1,4 @@
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open Core;;
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open Sexplib.Std
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(* A range is a string of the type:
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*
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@ -12,14 +12,14 @@ open Core;;
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*)
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type t = int list [@@deriving sexp]
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type t = int list [@@deriving sexp]
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let expand_range r =
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match String.lsplit2 ~on:'-' r with
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match String_ext.lsplit2 ~on:'-' r with
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| Some (s, f) ->
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begin
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let start = Int.of_string s
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and finish = Int.of_string f
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let start = int_of_string s
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and finish = int_of_string f
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in
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assert (start <= finish) ;
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let rec do_work = function
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@ -31,9 +31,9 @@ let expand_range r =
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begin
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match r with
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| "" -> []
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| _ -> [Int.of_string r]
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| _ -> [int_of_string r]
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end
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;;
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let of_string s =
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match s.[0] with
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@ -43,36 +43,37 @@ let of_string s =
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assert (s.[0] = '[') ;
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assert (s.[(String.length s)-1] = ']') ;
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let s = String.sub s 1 ((String.length s) - 2) in
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let l = String.split ~on:',' s in
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let l = List.map ~f:expand_range l in
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List.concat l |> List.dedup ~compare:Int.compare |> List.sort ~cmp:Int.compare
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;;
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let l = String_ext.split ~on:',' s in
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let l = List.map expand_range l in
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List.concat l
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|> List.sort_uniq compare
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let to_string l =
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let rec do_work buf symbol = function
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| [] -> buf
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| a::([] as t) ->
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do_work (buf^symbol^(Int.to_string a)) "" t
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do_work (buf^symbol^(string_of_int a)) "" t
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| a::(b::q as t) ->
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if (b-a = 1) then
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do_work buf "-" t
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else
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do_work (buf^symbol^(Int.to_string a)^","^(Int.to_string b)) "" t
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do_work (buf^symbol^(string_of_int a)^","^(string_of_int b)) "" t
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in
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let result =
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match l with
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| [] ->
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"[]"
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| h::t ->
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do_work ("["^(Int.to_string h)) "" l in
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do_work ("["^(string_of_int h)) "" l in
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(String.sub result 0 ((String.length result)))^"]"
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;;
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let test_module () =
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let s = "[72-107,36-53,126-131]" in
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let l = of_string s in
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print_string s ; Out_channel.newline stdout ;
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List.iter ~f:(fun x -> Printf.printf "%d, " x) l ; Out_channel.newline stdout ;
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to_string l |> print_string ; Out_channel.newline stdout
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;;
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print_string s ; print_newline () ;
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List.iter (fun x -> Printf.printf "%d, " x) l ; print_newline () ;
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to_string l |> print_string ; print_newline ();
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|
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@ -1,4 +1,4 @@
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type t = int list [@@deriving sexp]
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type t = int list [@@deriving sexp]
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(** A range is a sorted list of ints in an interval.
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It is created using a string :
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|
|
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@ -2,6 +2,8 @@ include String
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(** Split a string on a given character *)
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let split ?(on=' ') str =
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split_on_char on str
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(*
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let rec do_work ?(accu=[]) ?(left="") = function
|
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| "" -> List.rev (left::accu)
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| s ->
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|
|
@ -21,6 +23,7 @@ let split ?(on=' ') str =
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do_work ~accu ~left:new_left new_s
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in
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do_work str
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*)
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||||
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(** Strip blanks on the left of a string *)
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|
@ -101,12 +104,39 @@ let rsplit2_exn ?(on=' ') s =
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do_work length
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let lsplit2 ?(on=' ') s =
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try
|
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Some (lsplit2_exn ~on s)
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with
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| Not_found -> None
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|
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|
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let rsplit2 ?(on=' ') s =
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try
|
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Some (rsplit2_exn ~on s)
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with
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| Not_found -> None
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|
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|
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let to_list s =
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Array.init (String.length s) (fun i -> s.[i])
|
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|> Array.to_list
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|
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|
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let fold ~init ~f s =
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to_list s
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|> List.fold_left f init
|
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|
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|
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|
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let is_prefix ~prefix s =
|
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let len =
|
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String.length prefix
|
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in
|
||||
if len > String.length s then
|
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false
|
||||
else
|
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prefix = String.sub s 0 len
|
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|
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|
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let of_char c =
|
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String.make 1 c
|
||||
|
|
|
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|
|
@ -1,5 +1,5 @@
|
|||
open Qptypes
|
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open Core
|
||||
open Sexplib.Std
|
||||
|
||||
type t = S|P|D|F|G|H|I|J|K|L [@@deriving sexp]
|
||||
|
||||
|
|
@ -86,7 +86,7 @@ module Xyz = struct
|
|||
let flush state accu number =
|
||||
let n =
|
||||
if (number = "") then 1
|
||||
else (Int.of_string number)
|
||||
else (int_of_string number)
|
||||
in
|
||||
match state with
|
||||
| X -> { x= Positive_int.(of_int ( (to_int accu.x) +n));
|
||||
|
|
@ -111,10 +111,9 @@ module Xyz = struct
|
|||
| 'Z'::rest | 'z'::rest ->
|
||||
let new_accu = flush state accu number in
|
||||
do_work Z new_accu "" rest
|
||||
| c::rest -> do_work state accu (number^(String.of_char c)) rest
|
||||
| c::rest -> do_work state accu (number^(String_ext.of_char c)) rest
|
||||
in
|
||||
String.to_list_rev s
|
||||
|> List.rev
|
||||
String_ext.to_list s
|
||||
|> do_work Null
|
||||
{ x=Positive_int.of_int 0 ;
|
||||
y=Positive_int.of_int 0 ;
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
open Core;;
|
||||
open Qptypes;;
|
||||
open Qptypes
|
||||
open Sexplib
|
||||
|
||||
let to_md5 sexp_of_t t =
|
||||
sexp_of_t t
|
||||
|
|
|
|||
|
|
@ -1,4 +1,10 @@
|
|||
open Core;;
|
||||
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
|
||||
|
|
@ -118,8 +124,12 @@ let input_data = "
|
|||
|
||||
* MD5 : string
|
||||
assert ((String.length x) = 32);
|
||||
assert (String.fold x ~init:true ~f:(fun accu x ->
|
||||
accu && (x < 'g')));
|
||||
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
|
||||
|
||||
|
|
@ -127,7 +137,7 @@ let input_data = "
|
|||
assert (x <> \"\") ;
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let input_ezfio = "
|
||||
* MO_number : int
|
||||
|
|
@ -156,7 +166,7 @@ let input_ezfio = "
|
|||
More than 10 billion of determinants
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let untouched = "
|
||||
module MO_guess : sig
|
||||
|
|
@ -206,7 +216,7 @@ end = struct
|
|||
end
|
||||
"
|
||||
|
||||
;;
|
||||
|
||||
|
||||
let template = format_of_string "
|
||||
module %s : sig
|
||||
|
|
@ -222,35 +232,36 @@ end = struct
|
|||
end
|
||||
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let parse_input input=
|
||||
print_string "open Core;;\nlet warning = print_string;;\n" ;
|
||||
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.split ~on:':' t with
|
||||
match String_ext.split ~on:':' t with
|
||||
| [name;typ] -> (name,typ,"","")
|
||||
| name::typ::params::params_val -> (name,typ,params,
|
||||
(String.concat params_val ~sep:":") )
|
||||
(String.concat ":" params_val) )
|
||||
| _ -> assert false
|
||||
in
|
||||
let typ = String.strip typ
|
||||
and name = String.strip name in
|
||||
let typ = String_ext.strip typ
|
||||
and name = String_ext.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
|
||||
typ typ params ( String_ext.strip text ) typ_cap
|
||||
in
|
||||
List.rev (parse (newstring::result) tail )
|
||||
in
|
||||
String.split ~on:'*' input
|
||||
|> List.map ~f:(String.lsplit2_exn ~on:'\n')
|
||||
String_ext.split ~on:'*' input
|
||||
|> List.map (String_ext.lsplit2_exn ~on:'\n')
|
||||
|> parse []
|
||||
|> String.concat
|
||||
|> String.concat ""
|
||||
|> global_replace
|
||||
|> print_string
|
||||
;;
|
||||
|
||||
|
||||
|
||||
let ezfio_template = format_of_string "
|
||||
|
|
@ -287,24 +298,24 @@ end = struct
|
|||
end
|
||||
end
|
||||
"
|
||||
;;
|
||||
|
||||
|
||||
let parse_input_ezfio input=
|
||||
let parse s =
|
||||
match (
|
||||
String.split s ~on:'\n'
|
||||
|> List.filter ~f:(fun x -> (String.strip x) <> "")
|
||||
String_ext.split s ~on:'\n'
|
||||
|> List.filter (fun x -> (String_ext.strip x) <> "")
|
||||
) with
|
||||
| [] -> ""
|
||||
| a :: b :: c :: d :: [] ->
|
||||
begin
|
||||
let (name,typ) = String.lsplit2_exn ~on:':' a
|
||||
let (name,typ) = String_ext.lsplit2_exn ~on:':' a
|
||||
and ezfio_func = b
|
||||
and (min, max) = String.lsplit2_exn ~on:':' c
|
||||
and (min, max) = String_ext.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
|
||||
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
|
||||
|
|
@ -314,16 +325,17 @@ let parse_input_ezfio input=
|
|||
end
|
||||
| _ -> failwith "Error in input_ezfio"
|
||||
in
|
||||
String.split ~on:'*' input
|
||||
|> List.map ~f:parse
|
||||
|> String.concat
|
||||
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;
|
||||
print_endline untouched
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,15 +1,13 @@
|
|||
open Core
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Symmetry
|
||||
|
||||
let () =
|
||||
"SPDFGHIJKL"
|
||||
|> String.to_list_rev
|
||||
|> List.rev
|
||||
|> List.map ~f:of_char
|
||||
|> List.map ~f:Xyz.of_symmetry
|
||||
|> List.iter ~f:(fun x -> List.iter x ~f:(fun y -> Xyz.to_string y |> print_endline) ;
|
||||
|> String_ext.to_list
|
||||
|> List.map of_char
|
||||
|> List.map Xyz.of_symmetry
|
||||
|> List.iter (fun x -> List.iter (fun y -> Xyz.to_string y |> print_endline) x ;
|
||||
print_newline ();)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,3 @@
|
|||
open Core
|
||||
|
||||
let () =
|
||||
TaskServer.run 12345
|
||||
|
||||
|
|
|
|||
|
|
@ -170,7 +170,7 @@ class EZFIO_ocaml(object):
|
|||
else:
|
||||
l_template += [" {0:<30} : {1};".format(p, t.ocaml)]
|
||||
|
||||
l_template += [" } with sexp",
|
||||
l_template += [" } [@@deriving sexp]",
|
||||
";;"]
|
||||
|
||||
# ~#~#~#~#~#~ #
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
|
||||
open Qputils
|
||||
open Qptypes
|
||||
open Core.Std
|
||||
open Core
|
||||
|
||||
(** Interactive editing of the input.
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue