mirror of https://gitlab.com/scemama/qmcchem.git
151 lines
3.4 KiB
OCaml
151 lines
3.4 KiB
OCaml
open Core.Std;;
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open Qptypes;;
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type t =
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{ property : Property.t ;
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value : Sample.t ;
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weight : Weight.t ;
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compute_node : Compute_node.t ;
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pid : Pid.t ;
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block_id : Block_id.t ;
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}
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let re =
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Str.regexp "[ |#|\n]+"
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let of_string s =
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try
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let lst =
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Str.split re s
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|> List.rev
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in
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match lst with
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| b :: pid :: c:: p :: w :: v :: [] -> Some
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{ property = Property.of_string p ;
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value = Sample.of_float (Float.of_string v) ;
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weight = Weight.of_float (Float.of_string w) ;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b) ;
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}
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| b :: pid :: c:: p :: w :: v ->
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let v =
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List.rev v
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|> Array.of_list
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|> Array.map ~f:Float.of_string
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in
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let dim =
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Array.length v
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in
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Some
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{ property = Property.of_string p ;
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value = Sample.of_float_array ~dim v ;
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weight = Weight.of_float (Float.of_string w) ;
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compute_node = Compute_node.of_string c;
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pid = Pid.of_string pid;
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block_id = Block_id.of_int (Int.of_string b) ;
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}
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| _ -> None
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with
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| _ -> None
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let to_string b =
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Printf.sprintf "%s %s # %s %s %s %d"
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(Sample.to_string b.value )
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(Weight.to_float b.weight |> Float.to_string)
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(Property.to_string b.property)
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(Compute_node.to_string b.compute_node)
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(Pid.to_string b.pid)
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(Block_id.to_int b.block_id)
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let dir_name = lazy(
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let ezfio_filename =
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Lazy.force Qputils.ezfio_filename
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in
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let md5 =
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Md5.hash ()
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in
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List.fold_right ~init:"" ~f:Filename.concat
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[ ezfio_filename ; "blocks" ; md5 ; Filename.dir_sep ]
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)
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(* Fetch raw data from the EZFIO file *)
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let _raw_data =
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ref None
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let update_raw_data ?(locked=true) () =
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(* Create array of files to read *)
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let dir_name =
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Lazy.force dir_name
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in
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let files =
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let result =
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match Sys.is_directory dir_name with
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| `Yes ->
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begin
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Sys.readdir dir_name
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|> Array.map ~f:(fun x -> dir_name^x)
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|> Array.to_list
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end
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| _ -> []
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in
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if locked then
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result
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else
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List.filter result ~f:(fun x ->
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match String.substr_index ~pattern:"locked" x with
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| Some x -> false
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| None -> true
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)
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in
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let rec transform new_list = function
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| [] -> new_list
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| head :: tail ->
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let head = String.strip head in
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let item = of_string head in
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match item with
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| None -> transform new_list tail
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| Some x -> transform (x::new_list) tail
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in
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let result =
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List.map files ~f:(fun filename ->
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In_channel.with_file filename ~f:(fun in_channel ->
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In_channel.input_all in_channel)
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)
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|> String.concat
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|> String.split_lines
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|> List.rev
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|> transform []
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in
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result
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let raw_data ?(locked=true) () =
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match !_raw_data with
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| Some x -> x
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| None ->
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let result =
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update_raw_data ~locked ()
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in
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_raw_data := Some result;
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result
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let properties = lazy (
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let set = Set.empty ~comparator:Comparator.Poly.comparator in
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List.fold (raw_data ()) ~init:set ~f:(fun s x -> Set.add s x.property)
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|> Set.to_list
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)
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