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https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
OCaml code modernization
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parent
78dcb2c4d5
commit
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@ -1,3 +1,5 @@
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exception Error of string
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type short_opt = char
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type long_opt = string
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type optional = Mandatory | Optional
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@ -181,15 +183,16 @@ let set_specs specs_in =
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Getopt.parse_cmdline cmd_specs (fun x -> anon_args := !anon_args @ [x]);
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if show_help () then
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(help () ; exit 0);
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help ()
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else
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(* Check that all mandatory arguments are set *)
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List.filter (fun x -> x.short <> ' ' && x.opt = Mandatory) !specs
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|> List.iter (fun x ->
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match get x.long with
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| Some _ -> ()
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| None -> failwith ("Error: --"^x.long^" option is missing.")
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| None -> raise (Error ("--"^x.long^" option is missing."))
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)
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;;
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@ -59,6 +59,8 @@ let () =
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*)
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exception Error of string
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type short_opt = char
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type long_opt = string
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@ -29,7 +29,7 @@ tests: $(ALL_TESTS)
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.gitignore: $(MLFILES) $(MLIFILES)
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@for i in .gitignore ezfio.ml element_create_db Qptypes.ml Git.ml *.byte *.native _build $(ALL_EXE) $(ALL_TESTS) \
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$(patsubst %.ml,%,$(wildcard test_*.ml)) $(patsubst %.ml,%,$(wildcard qp_*.ml)) \
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$(shell grep Input Input_auto_generated.ml | awk '{print $$2 ".ml"}') \
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Input_*.ml \
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qp_edit.ml qp_edit qp_edit.native Input_auto_generated.ml;\
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do \
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echo $$i ; \
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@ -63,11 +63,11 @@ end
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module Connect_msg : sig
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type t = Tcp | Inproc | Ipc
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val create : typ:string -> t
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val create : string -> t
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val to_string : t -> string
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end = struct
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type t = Tcp | Inproc | Ipc
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let create ~typ =
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let create typ =
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match typ with
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| "tcp" -> Tcp
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| "inproc" -> Inproc
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@ -515,9 +515,9 @@ let of_string s =
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| Connect_ socket ->
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Connect (Connect_msg.create socket)
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| NewJob_ { state ; push_address_tcp ; push_address_inproc } ->
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Newjob (Newjob_msg.create push_address_tcp push_address_inproc state)
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Newjob (Newjob_msg.create ~address_tcp:push_address_tcp ~address_inproc:push_address_inproc ~state)
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| EndJob_ state ->
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Endjob (Endjob_msg.create state)
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Endjob (Endjob_msg.create ~state)
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| GetData_ { state ; client_id ; key } ->
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GetData (GetData_msg.create ~client_id ~state ~key)
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| PutData_ { state ; client_id ; key } ->
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@ -101,7 +101,7 @@ let to_string_general ~f m =
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|> String.concat "\n"
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let to_string =
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to_string_general ~f:(fun x -> Atom.to_string Units.Angstrom x)
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to_string_general ~f:(fun x -> Atom.to_string ~units:Units.Angstrom x)
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let to_xyz =
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to_string_general ~f:Atom.to_xyz
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@ -113,7 +113,7 @@ let of_xyz_string
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s =
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let l = String_ext.split s ~on:'\n'
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|> List.filter (fun x -> x <> "")
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|> list_map (fun x -> Atom.of_string units x)
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|> list_map (fun x -> Atom.of_string ~units x)
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in
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let ne = ( get_charge {
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nuclei=l ;
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@ -10,7 +10,7 @@ type t =
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next : float;
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}
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let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) ~title =
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let init ?(bar_length=20) ?(start_value=0.) ?(end_value=1.) title =
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{ title ; start_value ; end_value ; bar_length ; cur_value=start_value ;
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init_time= Unix.time () ; dirty = false ; next = Unix.time () }
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@ -56,3 +56,7 @@ let string_of_string s = s
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let list_map f l =
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List.rev_map f l
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|> List.rev
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let socket_convert socket =
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((Obj.magic (Obj.repr socket)) : [ `Xsub ] Zmq.Socket.t )
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@ -155,7 +155,7 @@ let new_job msg program_state rep_socket pair_socket =
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~start_value:0.
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~end_value:1.
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~bar_length:20
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~title:(Message.State.to_string state)
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(Message.State.to_string state)
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in
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let result =
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@ -776,7 +776,7 @@ let run ~port =
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Zmq.Socket.create zmq_context Zmq.Socket.rep
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in
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Zmq.Socket.set_linger_period rep_socket 1_000_000;
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bind_socket "REP" rep_socket port;
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bind_socket ~socket_type:"REP" ~socket:rep_socket ~port;
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let initial_program_state =
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{ queue = Queuing_system.create () ;
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@ -677,6 +677,7 @@ let run ?o b au c d m p cart xyz_file =
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let () =
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try (
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let open Command_line in
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begin
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@ -734,7 +735,7 @@ If a file with the same name as the basis set exists, this file will be read. O
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let basis =
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match Command_line.get "basis" with
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| None -> assert false
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| None -> ""
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| Some x -> x
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in
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@ -773,10 +774,14 @@ If a file with the same name as the basis set exists, this file will be read. O
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let xyz_filename =
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match Command_line.anon_args () with
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| [x] -> x
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| _ -> (Command_line.help () ; failwith "input file is missing")
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| [] -> failwith "input file is missing"
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| x::_ -> x
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in
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run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
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)
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with
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| Failure txt -> Printf.eprintf "Fatal error: %s\n%!" txt
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| Command_line.Error txt -> Printf.eprintf "Command line error: %s\n%!" txt
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@ -110,7 +110,7 @@ let run slave ?prefix exe ezfio_file =
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let task_thread =
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let thread =
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Thread.create ( fun () ->
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TaskServer.run port_number )
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TaskServer.run ~port:port_number )
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in
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thread ();
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in
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@ -155,6 +155,7 @@ let run slave ?prefix exe ezfio_file =
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in
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Printf.printf "Wall time: %d:%2.2d:%2.2d" (d*24+h) m s ;
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Printf.printf "\n\n";
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Unix.sleep 1;
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if (exit_code <> 0) then
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exit exit_code
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@ -131,37 +131,64 @@ let () =
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Sys.set_signal Sys.sigint handler;
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let new_thread req_or_sub addr_in addr_out =
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let new_thread_req addr_in addr_out =
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let socket_in, socket_out =
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match req_or_sub with
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| REQ ->
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create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
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create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
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| SUB ->
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in
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let action_in =
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fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
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in
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let action_out =
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fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in
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in
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let pollitem =
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Zmq.Poll.mask_of
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[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
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in
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while !run_status do
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let polling =
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Zmq.Poll.poll ~timeout:1000 pollitem
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in
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match polling with
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| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
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| [| _ ; Some Zmq.Poll.In |] -> action_out ()
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| [| Some Zmq.Poll.In ; _ |] -> action_in ()
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| _ -> ()
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done;
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Zmq.Socket.close socket_in;
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Zmq.Socket.close socket_out;
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in
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let new_thread_sub addr_in addr_out =
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let socket_in, socket_out =
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create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
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create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
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in
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if req_or_sub = SUB then
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Zmq.Socket.subscribe socket_in "";
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let action_in =
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match req_or_sub with
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| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
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| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
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fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out
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in
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let action_out =
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match req_or_sub with
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| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
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| SUB -> (fun () -> () )
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fun () -> ()
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in
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let pollitem =
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Zmq.Poll.mask_of
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[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
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[| (socket_convert socket_in, Zmq.Poll.In) ; (socket_convert socket_out, Zmq.Poll.In) |]
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in
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@ -194,7 +221,7 @@ let () =
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in
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let f () =
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new_thread REQ addr_in addr_out
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new_thread_req addr_in addr_out
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in
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(Thread.create f) ()
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@ -212,7 +239,7 @@ let () =
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in
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let f () =
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new_thread REQ addr_in addr_out
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new_thread_req addr_in addr_out
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in
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(Thread.create f) ()
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in
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@ -228,7 +255,7 @@ let () =
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in
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let f () =
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new_thread SUB addr_in addr_out
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new_thread_sub addr_in addr_out
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in
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(Thread.create f) ()
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in
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@ -417,5 +444,3 @@ Or from this host connect to clients using:
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Printf.printf "qp_tunnel exited properly.\n"
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