PTEROSOR/QuantumPackage
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Removing Core

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This commit is contained in:
Anthony Scemama 2019-03-13 13:02:29 +01:00
parent da3ba4ef4b
commit f203fbad2d
18 changed files with 236 additions and 229 deletions
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12
ocaml/Atom.ml
View File

@ -1,4 +1,4 @@
open Core
open Sexplib.Std
exception AtomError of string
@ -11,20 +11,20 @@ type t =
(** Read xyz coordinates of the atom *)
let of_string ~units s =
let buffer = s
|> String.split ~on:' '
|> List.filter ~f:(fun x -> x <> "")
|> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "")
in
match buffer with
| [ name; charge; x; y; z ] ->
{ element = Element.of_string name ;
charge = Charge.of_string charge ;
coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
coord = Point3d.of_string ~units (String.concat " " [x; y; z] )
}
| [ name; x; y; z ] ->
let e = Element.of_string name in
{ element = e ;
charge = Element.to_charge e;
coord = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
}
| _ -> raise (AtomError s)
@ -33,7 +33,7 @@ let to_string ~units a =
[ Element.to_string a.element ;
Charge.to_string a.charge ;
Point3d.to_string ~units a.coord ]
|> String.concat ~sep:" "
|> String.concat " "
let to_xyz a =

12
ocaml/Bit.ml
View File

@ -1,4 +1,4 @@
open Core;;
open Sexplib.Std
(*
Type for bits
@ -16,31 +16,31 @@ type t =
let to_string = function
| Zero -> "0"
| One -> "1"
;;
let and_operator a b =
match a, b with
| Zero, _ -> Zero
| _, Zero -> Zero
| _, _ -> One
;;
let or_operator a b =
match a, b with
| One, _ -> One
| _, One -> One
| _, _ -> Zero
;;
let xor_operator a b =
match a, b with
| One, Zero -> One
| Zero, One -> One
| _, _ -> Zero
;;
let not_operator = function
| One -> Zero
| Zero -> One
;;

27
ocaml/Bitlist.ml
View File

@ -1,5 +1,4 @@
open Qptypes
open Core
(*
Type for bits strings
@ -22,15 +21,15 @@ let to_string b =
let of_string ?(zero='0') ?(one='1') s =
String.to_list s
|> List.rev_map ~f:( fun c ->
List.init (String.length s) (String.get s)
|> List.rev_map ( fun c ->
if (c = zero) then Bit.Zero
else if (c = one) then Bit.One
else (failwith ("Error in bitstring ") ) )
let of_string_mp s =
String.to_list s
|> List.rev_map ~f:(function
List.init (String.length s) (String.get s)
|> List.rev_map (function
| '-' -> Bit.Zero
| '+' -> Bit.One
| _ -> failwith ("Error in bitstring ") )
@ -44,7 +43,7 @@ let of_int64 i =
| 1L -> Bit.One :: accu |> List.rev
| i ->
let b =
match (Int64.bit_and i 1L ) with
match (Int64.logand i 1L ) with
| 0L -> Bit.Zero
| 1L -> Bit.One
| _ -> raise (Failure "i land 1 not in (0,1)")
@ -70,18 +69,18 @@ let to_int64 l =
let rec do_work accu = function
| [] -> accu
| Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
| Bit.One::tail -> do_work Int64.(bit_or one (shift_left accu 1)) tail
| Bit.One::tail -> do_work Int64.(logor one (shift_left accu 1)) tail
in do_work Int64.zero (List.rev l)
(* Create a bit list from a list of int64 *)
let of_int64_list l =
List.map ~f:of_int64 l
List.map of_int64 l
|> List.concat
(* Create a bit list from an array of int64 *)
let of_int64_array l =
Array.map ~f:of_int64 l
Array.map of_int64 l
|> Array.to_list
|> List.concat
@ -116,7 +115,7 @@ let to_int64_list l =
in
let l = do_work [] [] 1 l
in
List.rev_map ~f:to_int64 l
List.rev_map to_int64 l
(* Create an array of int64 from a bit list *)
let to_int64_array l =
@ -127,8 +126,8 @@ let to_int64_array l =
let of_mo_number_list n_int l =
let n_int = N_int_number.to_int n_int in
let length = n_int*64 in
let a = Array.create length (Bit.Zero) in
List.iter ~f:(fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
let a = Array.make length (Bit.Zero) in
List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
Array.to_list a
@ -183,10 +182,10 @@ let not_operator b = logical_operator1 Bit.not_operator b
let popcnt b =
List.fold_left b ~init:0 ~f:(fun accu -> function
List.fold_left (fun accu -> function
| Bit.One -> accu+1
| Bit.Zero -> accu
)
) 0 b

12
ocaml/Charge.ml
View File

@ -1,14 +1,14 @@
open Core
open Sexplib.Std
type t = float [@@deriving sexp]
let of_float x = x
let of_int i = Float.of_int i
let of_string s = Float.of_string s
let of_float x = x
let of_int i = float_of_int i
let of_string s = float_of_string s
let to_float x = x
let to_int x = Float.to_int x
let to_float x = x
let to_int x = int_of_float x
let to_string x =
if x >= 0. then
Printf.sprintf "+%f" x

5
ocaml/Excitation.ml
View File

@ -1,4 +1,3 @@
open Core
open Qptypes
module Hole = struct
@ -56,7 +55,7 @@ let to_string = function
"," ;
(MO_class.to_string (Particle.to_mo_class p));
"]"]
|> String.concat ~sep:" "
|> String.concat " "
| Double (h1,p1,h2,p2) ->
[ "Double Exc. : [" ;
(MO_class.to_string (Hole.to_mo_class h1));
@ -67,6 +66,6 @@ let to_string = function
"," ;
(MO_class.to_string (Particle.to_mo_class p2));
"]"]
|> String.concat ~sep:" "
|> String.concat " "

12
ocaml/GaussianPrimitive.ml
View File

@ -1,16 +1,16 @@
open Qptypes
open Core
open Sexplib.Std
type t =
{ sym : Symmetry.t ;
expo : AO_expo.t ;
} [@@deriving sexp]
{ sym : Symmetry.t ;
expo : AO_expo.t ;
} [@@deriving sexp]
let to_string p =
let { sym = s ; expo = e } = p in
Printf.sprintf "(%s, %22e)"
(Symmetry.to_string s)
(AO_expo.to_float e)
(Symmetry.to_string s)
(AO_expo.to_float e)
let of_sym_expo s e =

44
ocaml/Generic_input_of_rst.ml
View File

@ -1,5 +1,6 @@
open Core;;
open Qptypes;;
open Sexplib
open Sexplib.Std
open Qptypes
let fail_msg str (ex,range) =
@ -15,25 +16,25 @@ let fail_msg str (ex,range) =
let start_pos = range.start_pos.offset
and end_pos = range.end_pos.offset
in
let pre = String.sub ~pos:0 ~len:start_pos str
and mid = String.sub ~pos:start_pos ~len:(end_pos-start_pos) str
and post = String.sub ~pos:(end_pos)
~len:((String.length str)-(end_pos)) str
let pre = String.sub str 0 start_pos
and mid = String.sub str start_pos (end_pos-start_pos)
and post = String.sub str (end_pos)
((String.length str)-(end_pos))
in
let str = Printf.sprintf "%s ## %s ## %s" pre mid post
in
let str = String.tr str ~target:'(' ~replacement:' '
|> String.split ~on:')'
|> List.map ~f:String.strip
|> List.filter ~f:(fun x ->
match String.substr_index x ~pos:0 ~pattern:"##" with
let str = String_ext.tr str ~target:'(' ~replacement:' '
|> String_ext.split ~on:')'
|> List.map String_ext.strip
|> List.filter (fun x ->
match String_ext.substr_index ~pos:0 ~pattern:"##" x with
| None -> false
| Some _ -> true
)
|> String.concat ~sep:"\n"
|> String.concat "\n"
in
Printf.eprintf "Error: (%s)\n\n %s\n\n" msg str;
;;
Printf.eprintf "Error: (%s)\n\n %s\n\n" msg str
let evaluate_sexp t_of_sexp s =
@ -41,20 +42,19 @@ let evaluate_sexp t_of_sexp s =
match ( Sexp.of_string_conv sexp t_of_sexp ) with
| `Result r -> Some r
| `Error ex -> ( fail_msg sexp ex; None)
;;
let of_rst t_of_sexp s =
Rst_string.to_string s
|> String.split ~on:'\n'
|> List.filter ~f:(fun line ->
String.contains line '=')
|> List.map ~f:(fun line ->
|> String_ext.split ~on:'\n'
|> List.filter (fun line -> String.contains line '=')
|> List.map (fun line ->
"("^(
String.tr line ~target:'=' ~replacement:' '
String_ext.tr ~target:'=' ~replacement:' ' line
)^")" )
|> String.concat
|> String.concat ""
|> evaluate_sexp t_of_sexp
;;

20
ocaml/Message.ml
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@ -1,4 +1,4 @@
open Core
open Sexplib.Std
open Qptypes
(** New job : Request to create a new multi-tasked job *)
@ -161,7 +161,7 @@ end = struct
}
let create ~state ~tasks = { state = State.of_string state ; tasks }
let to_string x =
Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat ~sep:"|" x.tasks)
Printf.sprintf "add_task %s %s" (State.to_string x.state) (String.concat "|" x.tasks)
end
@ -193,12 +193,12 @@ end = struct
}
let create ~state ~task_ids =
{ state = State.of_string state ;
task_ids = List.map ~f:Id.Task.of_int task_ids
task_ids = List.map Id.Task.of_int task_ids
}
let to_string x =
Printf.sprintf "del_task %s %s"
(State.to_string x.state)
(String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids)
(String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
end
@ -219,7 +219,7 @@ end = struct
else "done"
in
Printf.sprintf "del_task_reply %s %s"
more (String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids)
more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
end
@ -303,11 +303,11 @@ end = struct
"get_tasks_reply ok"
let to_string_list x =
"get_tasks_reply ok" :: (
List.map x ~f:(fun (task_id, task) ->
List.map (fun (task_id, task) ->
match task_id with
| Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task
| None -> Printf.sprintf "0 terminate"
) )
) x )
end
@ -408,14 +408,14 @@ end = struct
let create ~state ~client_id ~task_ids =
{ client_id = Id.Client.of_int client_id ;
state = State.of_string state ;
task_ids = List.map ~f:Id.Task.of_int task_ids;
task_ids = List.map Id.Task.of_int task_ids;
}
let to_string x =
Printf.sprintf "task_done %s %d %s"
(State.to_string x.state)
(Id.Client.to_int x.client_id)
(String.concat ~sep:"|" @@ List.map ~f:Id.Task.to_string x.task_ids)
(String.concat "|" @@ List.map Id.Task.to_string x.task_ids)
end
(** Terminate *)
@ -460,7 +460,7 @@ end = struct
type t = string
let create x = x
let to_string x =
String.concat ~sep:" " [ "error" ; x ]
String.concat " " [ "error" ; x ]
end

2
ocaml/Molecule.ml
View File

@ -207,7 +207,7 @@ let distance_matrix molecule =
open Core ;;
include To_md5
let to_md5 = to_md5 sexp_of_t

15
ocaml/Multiplicity.ml
View File

@ -1,10 +1,11 @@
open Core;;
open Qptypes ;;
open Qptypes
open Sexplib.Std
type t = Strictly_positive_int.t [@@deriving sexp]
let of_int = Strictly_positive_int.of_int ;;
let to_int = Strictly_positive_int.to_int ;;
let of_int = Strictly_positive_int.of_int
let to_int = Strictly_positive_int.to_int
let to_string m =
match (to_int m) with
@ -18,7 +19,7 @@ let to_string m =
| 8 -> "Octet"
| 9 -> "Nonet"
| i -> Printf.sprintf "%d-et" i
;;
let of_alpha_beta a b =
let a = Elec_alpha_number.to_int a
@ -26,11 +27,11 @@ let of_alpha_beta a b =
in
assert (a >= b);
of_int (1 + a - b)
;;
let to_alpha_beta ne m =
let ne = Elec_number.to_int ne in
let nb = (ne-(to_int m)+1)/2 in
let na = ne - nb in
(Elec_alpha_number.of_int na, Elec_beta_number.of_int nb)
;;

30
ocaml/Progress_bar.ml
View File

@ -1,5 +1,3 @@
open Core
type t =
{
title: string;
@ -7,14 +5,14 @@ type t =
cur_value : float;
end_value : float;
bar_length : int;
init_time : Time.t;
init_time : float;
dirty : bool;
next : Time.t;
next : float;
}
let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
{ title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
init_time= Time.now () ; dirty = false ; next = Time.now () }
init_time= Unix.time () ; dirty = false ; next = Unix.time () }
let update ~cur_value bar =
{ bar with cur_value ; dirty=true }
@ -40,23 +38,23 @@ let display_tty bar =
|> Float.to_int
in
let hashes =
String.init bar.bar_length ~f:(fun i ->
String.init bar.bar_length (fun i ->
if (i < n_hashes) then '#'
else ' '
)
in
let now =
Time.now ()
Unix.time ()
in
let running_time =
Time.abs_diff now bar.init_time
now -. bar.init_time
in
Printf.eprintf "%s : [%s] %4.1f%% | %10s\r%!"
Printf.eprintf "%s : [%s] %4.1f%% | %8.0f s\r%!"
bar.title
hashes
percent
(Time.Span.to_string running_time);
{ bar with dirty = false ; next = Time.add now (Time.Span.of_sec 0.1) }
running_time;
{ bar with dirty = false ; next = now +. 0.1 }
let display_file bar =
@ -65,19 +63,19 @@ let display_file bar =
(bar.end_value -. bar.start_value)
in
let running_time =
Time.abs_diff (Time.now ()) bar.init_time
(Unix.time ()) -. bar.init_time
in
Printf.eprintf "%5.2f %% in %20s \n%!"
Printf.eprintf "%5.2f %% in %20.0f seconds \n%!"
percent
(Time.Span.to_string running_time);
{ bar with dirty = false ; next = Time.add (Time.now ()) (Time.Span.of_sec 10.) }
running_time;
{ bar with dirty = false ; next = (Unix.time ()) +. 10. }
let display bar =
if (not bar.dirty) then
bar
else if (Time.now () < bar.next) then
else if (Unix.time () < bar.next) then
bar
else
begin

69
ocaml/Pseudo.ml
View File

@ -1,4 +1,4 @@
open Core
open Sexplib.Std
open Qptypes
@ -81,12 +81,12 @@ let to_string_local = function
| t ->
"Local component:" ::
( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) ::
( List.map t ~f:(fun (l,c) -> Printf.sprintf "%20f %8d %20f"
( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f"
(AO_coef.to_float c)
(R_power.to_int l.GaussianPrimitive_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_local.expo)
) )
|> String.concat ~sep:"\n"
) t )
|> String.concat "\n"
(** Transform the non-local component of the pseudopotential to a string *)
@ -95,7 +95,7 @@ let to_string_non_local = function
| t ->
"Non-local component:" ::
( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") ::
( List.map t ~f:(fun (l,c) ->
( List.map (fun (l,c) ->
let p =
Positive_int.to_int l.GaussianPrimitive_non_local.proj
in
@ -104,8 +104,8 @@ let to_string_non_local = function
(R_power.to_int l.GaussianPrimitive_non_local.r_power)
(AO_expo.to_float l.GaussianPrimitive_non_local.expo)
p p
) )
|> String.concat ~sep:"\n"
) t )
|> String.concat "\n"
(** Transform the Pseudopotential to a string *)
let to_string t =
@ -116,29 +116,30 @@ let to_string t =
:: to_string_local t.local
:: to_string_non_local t.non_local
:: []
|> List.filter ~f:(fun x -> x <> "")
|> String.concat ~sep:"\n"
|> List.filter (fun x -> x <> "")
|> String.concat "\n"
(** Find an element in the file *)
let find in_channel element =
In_channel.seek in_channel 0L;
seek_in in_channel 0;
let loop, element_read, old_pos =
ref true,
ref None,
ref (In_channel.pos in_channel)
ref (pos_in in_channel)
in
while !loop
do
try
let buffer =
old_pos := In_channel.pos in_channel;
match In_channel.input_line in_channel with
| Some line -> String.split ~on:' ' line
|> List.hd_exn
| None -> raise End_of_file
old_pos := pos_in in_channel;
try
input_line in_channel
|> String_ext.split ~on:' '
|> List.hd
with _ -> raise End_of_file
in
element_read := Some (Element.of_string buffer);
loop := !element_read <> (Some element)
@ -146,7 +147,7 @@ let find in_channel element =
| Element.ElementError _ -> ()
| End_of_file -> loop := false
done ;
In_channel.seek in_channel !old_pos;
seek_in in_channel !old_pos;
!element_read
@ -156,13 +157,13 @@ let read_element in_channel element =
| Some e when e = element ->
begin
let rec read result =
match In_channel.input_line in_channel with
| None -> result
| Some line ->
if (String.strip line = "") then
try
let line = input_line in_channel in
if (String.trim line = "") then
result
else
read (line::result)
with _ -> result
in
let data =
@ -171,20 +172,20 @@ let read_element in_channel element =
in
let debug_data =
String.concat ~sep:"\n" data
String.concat "\n" data
in
let decode_first_line = function
| first_line :: rest ->
begin
let first_line_split =
String.split first_line ~on:' '
|> List.filter ~f:(fun x -> (String.strip x) <> "")
String_ext.split first_line ~on:' '
|> List.filter (fun x -> (String.trim x) <> "")
in
match first_line_split with
| e :: "GEN" :: n :: p ->
{ element = Element.of_string e ;
n_elec = Int.of_string n |> Positive_int.of_int ;
n_elec = int_of_string n |> Positive_int.of_int ;
local = [] ;
non_local = []
}, rest
@ -200,18 +201,18 @@ let read_element in_channel element =
| (n,line::rest) ->
begin
match
String.split line ~on:' '
|> List.filter ~f:(fun x -> String.strip x <> "")
String_ext.split line ~on:' '
|> List.filter (fun x -> String.trim x <> "")
with
| c :: i :: e :: [] ->
let i =
Int.of_string i
int_of_string i
in
let elem =
( create_primitive
(Float.of_string e |> AO_expo.of_float)
(float_of_string e |> AO_expo.of_float)
(i-2 |> R_power.of_int),
Float.of_string c |> AO_coef.of_float
float_of_string c |> AO_coef.of_float
)
in
loop create_primitive (elem::accu) (n-1, rest)
@ -230,8 +231,8 @@ let read_element in_channel element =
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
String.trim n
|> int_of_string
|> Positive_int.of_int
in
decode_local_n n rest
@ -250,8 +251,8 @@ let read_element in_channel element =
match data with
| n :: rest ->
let n =
String.strip n
|> Int.of_string
String.trim n
|> int_of_string
|> Positive_int.of_int
in
let result =

108
ocaml/Qpackage.ml
View File

@ -1,45 +1,45 @@
open Core;;
open Qptypes;;
open Qputils;;
open Qptypes
open Qputils
(** Variables related to the quantum package installation *)
let root =
match (Sys.getenv "QP_ROOT") with
match (Sys.getenv_opt "QP_ROOT") with
| None -> failwith "QP_ROOT environment variable is not set.
Please source the quantum_package.rc file."
| Some x -> x
;;
let bit_kind_size = lazy (
let filename = root^"/src/bitmask/bitmasks_module.f90" in
if not (Sys.file_exists_exn filename) then
if not (Sys.file_exists filename) then
raise (Failure ("File "^filename^" not found"));
let in_channel = In_channel.create filename in
let lines = In_channel.input_lines in_channel in
In_channel.close in_channel;
let in_channel = open_in filename in
let lines = input_lines in_channel in
close_in in_channel;
let rec get_data = function
| [] -> raise (Failure ("bit_kind_size not found in "^filename))
| line::tail ->
let line =
begin match String.split ~on:'!' line |> List.hd with
| Some x -> x
| None -> ""
end in
begin match (String.rsplit2 ~on:':' line) with
| Some (_ ,buffer) ->
begin match (String.split ~on:'=' buffer |> List.map ~f:String.strip) with
| ["bit_kind_size"; x] ->
Int.of_string x |> Bit_kind_size.of_int
| _ -> get_data tail
end
| _ -> get_data tail
end
let line =
try
String_ext.split ~on:'!' line
|> List.hd
with _ -> line
in
begin match (String_ext.rsplit2 ~on:':' line) with
| Some (_ ,buffer) ->
begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with
| ["bit_kind_size"; x] ->
int_of_string x |> Bit_kind_size.of_int
| _ -> get_data tail
end
| _ -> get_data tail
end
in
get_data lines )
;;
let bit_kind = lazy (
Lazy.force bit_kind_size
@ -47,23 +47,26 @@ let bit_kind = lazy (
|> fun x -> x / 8
|> Bit_kind.of_int
)
;;
let executables = lazy (
let filename = root^"/data/executables"
and func in_channel =
In_channel.input_lines in_channel
|> List.map ~f:(fun x ->
let e = String.split ~on:' ' x
|> List.filter ~f:(fun x -> x <> "")
let filename = root^"/data/executables" in
let lines =
let in_channel = open_in filename in
let result = input_lines in_channel in
close_in in_channel;
result
in
lines
|> List.map (fun x ->
let e = String_ext.split ~on:' ' x
|> List.filter (fun x -> x <> "")
in
match e with
| [a;b] -> (a,String.substr_replace_all ~pattern:"$QP_ROOT" ~with_:root b)
| [a;b] -> (a,String_ext.substr_replace_all ~pattern:"$QP_ROOT" ~with_:root b)
| _ -> ("","")
)
in
In_channel.with_file filename ~f:func
|> List.sort ~compare:(fun (x,_) (y,_) ->
|> List.sort (fun (x,_) (y,_) ->
if x < y then -1
else if x > y then 1
else 0)
@ -72,33 +75,37 @@ let executables = lazy (
let get_ezfio_default_in_file ~directory ~data ~filename =
let lines = In_channel.with_file filename ~f:(fun in_channel ->
In_channel.input_lines in_channel) in
let lines =
let in_channel = open_in filename in
let result = input_lines in_channel in
close_in in_channel;
result
in
let rec find_dir = function
| line :: rest ->
if ((String.strip line) = directory) then
if ((String.trim line) = directory) then
rest
else
find_dir rest
| [] -> raise Caml.Not_found
| [] -> raise Not_found
in
let rec find_data = function
| line :: rest ->
if (line = "") then
raise Caml.Not_found
raise Not_found
else if (line.[0] <> ' ') then
raise Caml.Not_found
raise Not_found
else
begin
match (String.lsplit2 ~on:' ' (String.strip line)) with
match (String_ext.lsplit2 ~on:' ' (String.trim line)) with
| Some (l,r) ->
if (l = data) then
String.strip r
String.trim r
else
find_data rest
| None -> raise Caml.Not_found
| None -> raise Not_found
end
| [] -> raise Caml.Not_found
| [] -> raise Not_found
in
find_dir lines
|> find_data ;
@ -111,7 +118,7 @@ let get_ezfio_default directory data =
| [] ->
begin
Printf.printf "%s/%s not found\n%!" directory data;
raise Caml.Not_found
raise Not_found
end
| filename :: tail ->
let filename =
@ -120,7 +127,7 @@ let get_ezfio_default directory data =
try
get_ezfio_default_in_file ~directory ~data ~filename
with
| Caml.Not_found -> aux tail
| Not_found -> aux tail
in
Sys.readdir dirname
|> Array.to_list
@ -131,10 +138,7 @@ let ezfio_work ezfio_file =
let result =
Filename.concat ezfio_file "work"
in
begin
match Sys.is_directory result with
| `Yes -> ()
| _ -> ( Ezfio.set_file ezfio_file ; Ezfio.set_work_empty false)
end;
if not (Sys.file_exists result) then
( Ezfio.set_file ezfio_file ; Ezfio.set_work_empty false);
result
;;

8
ocaml/Qputils.ml
View File

@ -42,3 +42,11 @@ let rmdir dirname =
let input_lines ic =
let n = in_channel_length ic in
let s = Bytes.create n in
really_input ic s 0 n;
close_in ic;
Bytes.to_string s
|> String_ext.split ~on:'\n'

45
ocaml/String_ext.ml
View File

@ -3,27 +3,6 @@ include String
(** Split a string on a given character *)
let split ?(on=' ') str =
split_on_char on str
(*
let rec do_work ?(accu=[]) ?(left="") = function
| "" -> List.rev (left::accu)
| s ->
let new_s =
(length s) - 1
|> sub s 1
in
if (s.[0] = on) then
let new_accu =
left :: accu
in
do_work ~accu:new_accu new_s
else
let new_left =
concat "" [ left ; make 1 s.[0] ]
in
do_work ~accu ~left:new_left new_s
in
do_work str
*)
(** Strip blanks on the left of a string *)
@ -88,7 +67,7 @@ let lsplit2_exn ?(on=' ') s =
(** Split a string in two pieces when a character is found the 1st time from the right *)
let rsplit2_exn ?(on=' ') s =
let length =
String.length s
String.length s
in
let rec do_work i =
if (i = -1) then
@ -101,7 +80,7 @@ let rsplit2_exn ?(on=' ') s =
else
do_work (i-1)
in
do_work length
do_work (length-1)
let lsplit2 ?(on=' ') s =
@ -140,3 +119,23 @@ let is_prefix ~prefix s =
let of_char c =
String.make 1 c
let tr ~target ~replacement s =
String.map (fun c -> if c = target then replacement else c) s
let substr_index ?(pos=0) ~pattern s =
try
let regexp =
Str.regexp pattern
in
Some (Str.search_forward regexp s pos)
with Not_found -> None
let substr_replace_all ~pattern ~with_ s =
let regexp =
Str.regexp pattern
in
Str.global_replace regexp with_ s

2
ocaml/TaskServer.ml
View File

@ -33,7 +33,7 @@ type t =
let debug_env =
try
Sys.getenv "QP_TASK_DEBUG"; true
Sys.getenv "QP_TASK_DEBUG" = "1"
with Not_found -> false

7
ocaml/create_git_sha1.sh
View File

@ -4,9 +4,8 @@ SHA1=$(git log -1 | head -1 | cut -d ' ' -f 2)
DATE=$(git log -1 | grep Date | cut -d ':' -f 2-)
MESSAGE=$(git log -1 | tail -1 | sed 's/"/\\"/g')
cat << EOF > Git.ml
open Core
let sha1 = "$SHA1" |> String_ext.strip
let date = "$DATE" |> String_ext.strip
let message = "$MESSAGE" |> String_ext.strip
let sha1 = "$SHA1" |> String.trim
let date = "$DATE" |> String.trim
let message = "$MESSAGE" |> String.trim
EOF

35
ocaml/element_create_db.ml
View File

@ -1,4 +1,3 @@
open Core
open Qptypes
open Element
@ -6,22 +5,22 @@ let () =
let indices =
Array.init 78 (fun i -> i)
in
Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt")
~f:(fun out_channel ->
Array.init 110 ~f:(fun i ->
let element =
try
Some (of_charge (Charge.of_int i))
with
| _ -> None
in
match element with
| None -> ""
| Some x -> Printf.sprintf "%3d %3s %s %f\n"
i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x )
)
|> Array.to_list
|> String.concat ~sep:""
|> Out_channel.output_string out_channel
let out_channel =
open_out (Qpackage.root ^ "/data/list_element.txt")
in
Array.init 110 (fun i ->
let element =
try
Some (of_charge (Charge.of_int i))
with
| _ -> None
in
match element with
| None -> ""
| Some x -> Printf.sprintf "%3d %3s %s %f\n"
i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x )
)
|> Array.to_list
|> String.concat ""
|> Printf.fprintf out_channel "%s"