LCPQ
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qmcchem
mirror of https://gitlab.com/scemama/qmcchem.git
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Merge branch 'master' of github.com:scemama/qmcchem

This commit is contained in:
Anthony Scemama 2016-02-19 11:20:56 +01:00
parent 9b34e07283 654579b953
commit c85f1113d6
3 changed files with 117 additions and 57 deletions
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2
ocaml/Qmcchem_dataserver.ml
View File

@ -826,7 +826,7 @@ let run ?(daemon=true) ezfio_filename =
with
| _ -> ()
end;
Qmcchem_result.display_summary ();
Qmcchem_result.display_summary ~range:(0.,100.);
in
(** {3 Main function} *)

66
ocaml/Qmcchem_result.ml
View File

@ -2,9 +2,9 @@ open Core.Std
open Qptypes
(** Display a table that can be plotted by gnuplot *)
let display_table property =
let display_table ~range property =
let p = Property.of_string property
|> Random_variable.of_raw_data
|> Random_variable.of_raw_data ~range
in
let conv = Random_variable.convergence p
and rconv = Random_variable.rev_convergence p
@ -21,16 +21,16 @@ let display_table property =
(** Display a convergence plot of the requested property *)
let display_plot property =
let display_plot ~range property =
print_string ("display_plot "^property^".\n")
;;
(** Display a convergence table of the error *)
let display_err_convergence property =
let display_err_convergence ~range property =
let p =
Property.of_string property
|> Random_variable.of_raw_data
|> Random_variable.of_raw_data ~range
in
let rec aux n p =
match Random_variable.ave_error p with
@ -53,10 +53,10 @@ let display_err_convergence property =
;;
(** Display the centered cumulants of a property *)
let display_cumulants property =
let display_cumulants ~range property =
let p =
Property.of_string property
|> Random_variable.of_raw_data
|> Random_variable.of_raw_data ~range
in
let cum =
Random_variable.centered_cumulants p
@ -74,10 +74,10 @@ let display_cumulants property =
(** Display a table for the autocovariance of the property *)
let display_autocovariance property =
let display_autocovariance ~range property =
let p =
Property.of_string property
|> Random_variable.of_raw_data
|> Random_variable.of_raw_data ~range
in
Random_variable.autocovariance p
|> List.iteri ~f:(fun i x ->
@ -85,10 +85,10 @@ let display_autocovariance property =
;;
(** Display a histogram of the property *)
let display_histogram property =
let display_histogram ~range property =
let p =
Property.of_string property
|> Random_variable.of_raw_data
|> Random_variable.of_raw_data ~range
in
let histo =
Random_variable.histogram p
@ -132,12 +132,12 @@ let display_histogram property =
(** Display a summary of all the cmoputed quantities *)
let display_summary () =
let display_summary ~range =
let properties =
Lazy.force Block.properties
and print_property property =
let p = Random_variable.of_raw_data property
let p = Random_variable.of_raw_data ~range property
in
Printf.printf "%20s : %s\n"
(Property.to_string property)
@ -147,10 +147,10 @@ let display_summary () =
let cpu =
Random_variable.of_raw_data Property.Cpu
Random_variable.of_raw_data ~range Property.Cpu
|> Random_variable.sum
and wall =
Random_variable.of_raw_data Property.Wall
Random_variable.of_raw_data ~range Property.Wall
|> Random_variable.max_value_per_compute_node
|> Random_variable.sum
in
@ -162,13 +162,25 @@ let display_summary () =
;;
let run ?a ?c ?e ?h ?t ?p ezfio_file =
let run ?a ?c ?e ?h ?t ?p ?rmin ?rmax ezfio_file =
Qputils.set_ezfio_filename ezfio_file;
let f (x,func) =
match x with
| Some property -> func property
| None -> ()
let rmin =
match rmin with
| None -> 0.
| Some x when (x<0) -> failwith "rmin should be >= 0"
| Some x when (x>100) -> failwith "rmin should be <= 100"
| Some x -> Float.of_int x
and rmax =
match rmax with
| None -> 100.
| Some x when (x<0) -> failwith "rmax should be >= 0"
| Some x when (x>100) -> failwith "rmax should be <= 100"
| Some x -> Float.of_int x
in
let range =
(rmin, rmax)
in
let l =
@ -181,6 +193,12 @@ let run ?a ?c ?e ?h ?t ?p ezfio_file =
]
in
let f (x,func) =
match x with
| Some property -> func ~range property
| None -> ()
in
List.iter ~f l
;
@ -190,7 +208,7 @@ let run ?a ?c ?e ?h ?t ?p ezfio_file =
| (Some _,_) -> false
) l
) then
display_summary ()
display_summary ~range
;;
@ -207,6 +225,10 @@ let spec =
~doc:"property Display the histogram of the property blocks"
+> flag "p" (optional string)
~doc:"property Display a convergence plot for a property"
+> flag "rmin" (optional int)
~doc:"int Lower bound of the percentage of the total weight to consider (default 0)"
+> flag "rmax" (optional int)
~doc:"int Upper bound of the percentage of the total weight to consider (default 100)"
+> flag "t" (optional string)
~doc:"property Print a table for the convergence of a property"
+> anon ("ezfio_file" %: string)
@ -217,7 +239,7 @@ let command =
~summary: "Displays the results computed in an EZFIO directory."
~readme:(fun () -> "Displays the results computed in an EZFIO directory.")
spec
(fun a c e h p t ezfio_file () -> run ?a ?c ?e ?h ?t ?p ezfio_file )
(fun a c e h p rmin rmax t ezfio_file () -> run ?a ?c ?e ?h ?t ?p ?rmin ?rmax ezfio_file )
;;

106
ocaml/Random_variable.ml
View File

@ -1,5 +1,5 @@
open Core.Std;;
open Qptypes;;
open Core.Std
open Qptypes
type t =
{ property : Property.t ;
@ -75,14 +75,52 @@ end
(** Build from raw data *)
let of_raw_data ?(locked=true) property =
let data =
Block.raw_data ~locked ()
|> List.filter ~f:(fun x -> x.Block.property = property)
in
{ property ; data }
;;
(** Build from raw data. Range values are given in percent. *)
let of_raw_data ?(locked=true) ~range property =
let data =
Block.raw_data ~locked ()
|> List.filter ~f:(fun x -> x.Block.property = property)
in
let data_in_range rmin rmax =
let total_weight =
List.fold_left data ~init:0. ~f:(fun accu x ->
(Weight.to_float x.Block.weight) +. accu
)
in
let wmin, wmax =
rmin *. total_weight *. 0.01,
rmax *. total_weight *. 0.01
in
let (_, new_data) =
List.fold_left data ~init:(0.,[]) ~f:(fun (wsum, l) x ->
if (wsum > wmax) then
(wsum,l)
else
begin
let wsum_new =
wsum +. (Weight.to_float x.Block.weight)
in
if (wsum_new > wmin) then
(wsum_new, x::l)
else
(wsum_new, l)
end
)
in
List.rev new_data
in
let result =
match range with
| (0.,100.) -> { property ; data }
| (rmin,rmax) -> { property ; data=data_in_range rmin rmax }
in
result
(** Compute average *)
@ -121,7 +159,7 @@ let average { property ; data } =
in
Array.map num ~f:(fun x -> x *. denom_inv)
|> Average.of_float_array ~dim
;;
(** Compute sum (for CPU/Wall time) *)
@ -130,7 +168,7 @@ let sum { property ; data } =
let num = (Weight.to_float x.Block.weight) *. (Sample.to_float x.Block.value)
in accu +. num
)
;;
(** Calculation of the average and error bar *)
@ -212,7 +250,7 @@ let ave_error { property ; data } =
| (_,None) -> 0.)
|> Average.of_float_array ~dim)
)
;;
@ -226,7 +264,7 @@ let fold_blocks ~f { property ; data } =
let x = Sample.to_float block.Block.value
in f accu x
)
;;
(** Convergence plot *)
@ -278,13 +316,13 @@ let convergence { property ; data } =
~n:0.
~accu:[ (s /. w, 0.) ]
end
;;
let rev_convergence { property ; data } =
let p = { property=property ; data = List.rev data } in
convergence p
|> List.rev
;;
(** Min and max of block *)
@ -293,14 +331,14 @@ let min_block =
if (x < accu) then x
else accu
)
;;
let max_block =
fold_blocks ~f:(fun accu x ->
if (x > accu) then x
else accu
)
;;
(** Create a hash table for merging *)
@ -359,7 +397,7 @@ let create_hash ~hashable ~create_key ?(update_block_id=(fun x->x)) t =
)
);
table
;;
(** Genergic merge function *)
@ -375,7 +413,7 @@ let merge ~hashable ~create_key ?update_block_id t =
else 0)
|> List.map ~f:(fun (x,y) -> y)
}
;;
(** Merge per block id *)
@ -383,7 +421,7 @@ let merge_per_block_id =
merge
~hashable:Int.hashable
~create_key:(fun block -> Block_id.to_int block.Block.block_id)
;;
(** Merge per compute_node *)
let merge_per_compute_node =
@ -392,7 +430,7 @@ let merge_per_compute_node =
~create_key:(fun block ->
Printf.sprintf "%s"
(Compute_node.to_string block.Block.compute_node) )
;;
(** Merge per Compute_node and PID *)
@ -403,7 +441,7 @@ let merge_per_compute_node_and_pid =
Printf.sprintf "%s %10.10d"
(Compute_node.to_string block.Block.compute_node)
(Pid.to_int block.Block.pid) )
;;
(** Merge per Compute_node and BlockId *)
@ -414,7 +452,7 @@ let merge_per_compute_node_and_block_id =
Printf.sprintf "%s %10.10d"
(Compute_node.to_string block.Block.compute_node)
(Block_id.to_int block.Block.block_id) )
;;
@ -428,7 +466,7 @@ let compress =
~update_block_id:(fun block_id ->
((Block_id.to_int block_id)+1)/2
|> Block_id.of_int )
;;
@ -465,7 +503,7 @@ let max_value_per_compute_node t =
else 0)
|> List.map ~f:(fun (x,y) -> y)
}
;;
@ -514,7 +552,7 @@ let to_string p =
Average.to_float ave
|> Printf.sprintf "%16.10f"
end
;;
@ -568,13 +606,13 @@ let compress_files () =
match p with
| Property.Cpu
| Property.Accep ->
of_raw_data ~locked:false p
of_raw_data ~locked:false ~range:(0.,100.) p
|> merge_per_compute_node
| Property.Wall ->
of_raw_data ~locked:false p
of_raw_data ~locked:false ~range:(0.,100.) p
|> max_value_per_compute_node
| _ ->
of_raw_data ~locked:false p
of_raw_data ~locked:false ~range:(0.,100.) p
|> merge_per_compute_node_and_block_id
in
List.iter l.data ~f:(fun x ->
@ -587,7 +625,7 @@ let compress_files () =
List.iter files ~f:Unix.remove ;
Unix.rename ~src:(out_channel_dir^out_channel_name) ~dst:(dir_name^out_channel_name);
Unix.rmdir out_channel_dir
;;
(** Autocovariance function (not weighted) *)
@ -615,7 +653,7 @@ let autocovariance { property ; data } =
in
Array.init ~f (Array.length data)
|> Array.to_list
;;
(** Computes the first 4 centered cumulants (zero mean) *)
@ -666,7 +704,7 @@ let centered_cumulants { property ; data } =
( cum3 /. denom, cum4 /. denom -. 3. )
in
[| ave ; var ; cum3 ; cum4 |]
;;
@ -708,5 +746,5 @@ let histogram { property ; data } =
in
Array.mapi ~f:(fun i x -> (min +. (Float.of_int i)*.delta_x, x *. norm) ) result
|> Array.to_list
;;