mirror of https://gitlab.com/scemama/qmcchem.git
Removing core
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parent
16acf1fe89
commit
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@ -73,6 +73,21 @@ end = struct
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end
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let hashtbl_to_alist table =
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Hashtbl.fold (fun k v a -> (k,v) :: a) table []
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let hashtbl_change table key f =
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let elt =
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try
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Some (Hashtbl.find table key)
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with
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| Not_found -> None
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in
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let new_elt = f elt in
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match new_elt with
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| None -> Hashtbl.remove table key
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| Some value -> Hashtbl.replace table key value
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(** Build from raw data. Range values are given in percent. *)
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let of_raw_data ?(locked=true) ~range property =
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@ -260,7 +275,7 @@ let fold_blocks ~f { property ; data } =
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let block = List.hd data in
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Sample.to_float block.Block.value
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with
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| Failure "hd" -> 0.
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| Failure _ -> 0.
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in
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List.fold_left (fun accu block ->
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let x = Sample.to_float block.Block.value
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@ -347,13 +362,13 @@ let max_block =
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let create_hash ~create_key ?(update_block_id=(fun x->x))
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?(update_value=(fun wc vc wb vb sw -> (wc *. vc +. wb *. vb) /. sw) )
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?(update_weight=(fun wc wb -> wc +. wb) ) t =
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let table = String.Table.create ()
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let table = Hashtbl.create 63
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in
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List.iter t.data ~f:(fun block ->
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List.iter (fun block ->
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let key = create_key block
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in
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let open Block in
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Hashtbl.change table key (function
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hashtbl_change table key (function
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| Some current ->
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let wc, wb =
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Weight.to_float current.weight,
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@ -384,7 +399,7 @@ let create_hash ~create_key ?(update_block_id=(fun x->x))
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{ property = current.property ;
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weight = Weight.of_float sw ;
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value =
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Array.init dim ~f:(fun i -> update_value wc vc.(i) wb vb.(i) sw)
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Array.init dim (fun i -> update_value wc vc.(i) wb vb.(i) sw)
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|> Sample.of_float_array ~dim ;
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block_id = update_block_id block.block_id;
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pid = block.pid ;
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@ -399,7 +414,7 @@ let create_hash ~create_key ?(update_block_id=(fun x->x))
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compute_node = block.compute_node;
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}
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)
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);
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) t.data ;
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table
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@ -409,12 +424,12 @@ let merge ~create_key ?update_block_id ?update_value ?update_weight t =
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let table = create_hash ~create_key ?update_block_id ?update_value ?update_weight t
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in
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{ property = t.property ;
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data = Hashtbl.to_alist table
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|> List.sort ~cmp:(fun x y ->
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data = hashtbl_to_alist table
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|> List.sort (fun x y ->
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if (x>y) then 1
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else if (x<y) then -1
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else 0)
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|> List.map ~f:(fun (x,y) -> y)
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|> List.map (fun (x,y) -> y)
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}
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@ -440,7 +455,7 @@ let merge_per_compute_node_and_pid =
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~create_key:(fun block ->
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Pid.to_int block.Block.pid) )
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(block.Block.pid) )
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@ -453,9 +468,9 @@ let merge_per_compute_node_and_block_id =
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(Block_id.to_int block.Block.block_id) )
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let error_x_over_y = function
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| [] -> (Average.of_float 0., None)
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| (x,_)::[] -> (Average.of_float x, None)
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| (x,w)::tail ->
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| [] -> (Average.of_float 0., None)
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| (x,_)::[] -> (Average.of_float x , None)
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| (x,w)::tail ->
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begin
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let avcu0 = ref 0.
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and ansum = ref w
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@ -466,17 +481,17 @@ let error_x_over_y = function
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in
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let avcu = ref !avbl
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in
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List.iter tail ~f:(fun (x,w) ->
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avcu0 := !avsum /. !ansum;
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ansum := !ansum +. w;
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avsum := !avsum +. x;
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avbl := x /. w ;
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if (!ansum <> 0.) then
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avcu := !avsum /. !ansum
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else ();
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avsq := !avsq +. (1. -. w /. !ansum) *. (!avbl -. !avcu0) *. (!avbl -. !avcu0) *. w;
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n := !n +. 1.
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);
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List.iter (fun (x,w) ->
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avcu0 := !avsum /. !ansum;
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ansum := !ansum +. w;
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avsum := !avsum +. x;
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avbl := x /. w ;
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if (!ansum <> 0.) then
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avcu := !avsum /. !ansum
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else ();
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avsq := !avsq +. (1. -. w /. !ansum) *. (!avbl -. !avcu0) *. (!avbl -. !avcu0) *. w;
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n := !n +. 1.
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) tail ;
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let arg =
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abs_float (!avsq /.(!ansum *. (!n -. 1.)))
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in
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@ -490,7 +505,7 @@ let error_x_over_y = function
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(** Create float, variable operators *)
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let one_variable_operator ~update_value p f =
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{ p with
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data = List.map ~f:(fun b -> { b with
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data = List.map (fun b -> { b with
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Block.value = Sample.of_float (update_value (Sample.to_float b.Block.value) ) }
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) p.data }
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@ -515,7 +530,7 @@ let two_variable_operator ~update_value p1 p2 =
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Printf.sprintf "%s %10.10d %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Block_id.to_int block.Block.block_id)
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(Pid.to_int block.Block.pid) )
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(block.Block.pid) )
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~update_weight:(fun wc wb -> wc )
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{ property = p1.property ;
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data = List.concat [ p1.data ; p2.data ] }
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@ -555,13 +570,13 @@ let max_value_per_compute_node t =
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let create_key block =
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Printf.sprintf "%s %10.10d"
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(Compute_node.to_string block.Block.compute_node)
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(Pid.to_int block.Block.pid)
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(block.Block.pid)
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in
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List.iter t.data ~f:(fun block ->
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List.iter (fun block ->
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let key = create_key block
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in
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let open Block in
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Hashtbl.change table key (function
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hashtbl_change table key (function
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| Some current ->
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let vc = Sample.to_float current.value
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and vb = Sample.to_float block.value
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@ -572,14 +587,14 @@ let max_value_per_compute_node t =
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Some block
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| None -> Some block
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)
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);
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) t.data ;
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{ property = t.property ;
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data = Hashtbl.to_alist table
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|> List.sort ~cmp:(fun x y ->
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data = hashtbl_to_alist table
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|> List.sort (fun x y ->
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if (x>y) then 1
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else if (x<y) then -1
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else 0)
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|> List.map ~f:(fun (x,y) -> y)
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|> List.map (fun (x,y) -> y)
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}
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@ -653,12 +668,12 @@ let compress_files () =
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in
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let files =
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Sys.ls_dir dir_name
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|> List.filter ~f:(fun x ->
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|> List.filter (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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|> List.map ~f:(fun x -> dir_name^x)
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|> List.map (fun x -> dir_name^x)
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in
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let out_channel_dir =
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@ -670,7 +685,7 @@ let compress_files () =
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Lazy.force Qmcchem_config.hostname
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and suffix =
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Unix.getpid ()
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|> Pid.to_string
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|> string_of_int
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in
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String.concat [ hostname ; "." ; suffix ]
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in
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@ -679,7 +694,7 @@ let compress_files () =
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Out_channel.create (out_channel_dir ^ out_channel_name)
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in
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List.iter properties ~f:(fun p ->
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List.iter (fun p ->
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let l =
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match p with
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| Property.Cpu
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@ -693,14 +708,14 @@ let compress_files () =
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of_raw_data ~locked:false ~range:(0.,100.) p
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|> merge_per_compute_node_and_block_id
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in
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List.iter l.data ~f:(fun x ->
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List.iter (fun x ->
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Out_channel.output_string block_channel (Block.to_string x);
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Out_channel.output_char block_channel '\n';
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);
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);
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) l.data
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) properties ;
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Out_channel.close block_channel;
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List.iter files ~f:Unix.remove ;
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List.iter Unix.remove files ;
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Unix.rename ~src:(out_channel_dir^out_channel_name) ~dst:(dir_name^out_channel_name);
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Unix.rmdir out_channel_dir
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@ -716,20 +731,20 @@ let autocovariance { property ; data } =
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with { property ; data } -> Array.of_list data
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in
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let x_t =
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Array.map ~f:(fun x -> (Sample.to_float x.Block.value) -. ave) data
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Array.map (fun x -> (Sample.to_float x.Block.value) -. ave) data
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in
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let f i =
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let denom =
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if (i > 1) then (float_of_int i) else 1.
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in
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let r =
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Array.sub ~pos:0 ~len:i x_t
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|> Array.fold_left ~init:0. ~f:(fun accu x ->
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accu +. x *. x_t.(i))
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Array.sub 0 i x_t
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|> Array.fold_left (fun accu x ->
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accu +. x *. x_t.(i)) 0.
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in
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r /. denom
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in
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Array.init ~f (Array.length data)
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Array.init (Array.length data) f
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|> Array.to_list
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