Accelerated qmcchem result

ocaml/Block.ml

@@ -94,39 +94,37 @@ let to_bytes b =
   let result =
     Bytes.concat Bytes.empty (zero :: l)
   in
-  Bytes.set_int64_le result 0 (Int64.of_int ((Bytes.length result) - 8));
+  Bytes.set_int64_ne result 0 (Int64.of_int ((Bytes.length result) - 8));
   result
 
 
-let read_bytes b =
+let read_bytes b idx =
   (* Reads m, the first 8 bytes as an int64 containing the number of bytes to read.
      Then, read the next m bytes and return a tuple containing the decoded data and the rest.
   *)
-  let l = Bytes.length b in
+  let l = (Bytes.length b) - idx in
   if l < 8 then
-     failwith "Zero-sized bytes"
+     None
   else
      let m =
-       Bytes.get_int64_le b 0
+       Bytes.get_int64_ne b idx
        |> Int64.to_int
      in
-     let nl = l-m-8 in
+     Some (Bytes.sub b (idx+8) m, idx+8+m)
-     if nl > 0 then
-       (Bytes.sub b 8 m, Some (Bytes.sub b (8+m) nl))
-     else
-       (Bytes.sub b 8 m, None)
 
 
 
 let of_bytes b =
+(*
   let rec loop accu s =
     match read_bytes s with
-    | data, None -> List.rev (data :: accu)
+    | None -> []
-    | data, (Some rest) -> loop (data :: accu) rest
+    | Some (data, None) -> (data :: accu)
+    | Some (data, (Some rest)) -> loop (data :: accu) rest
   in
   let result =
     match loop [] b with
-    | property :: value :: weight :: pid :: block_id :: compute_node :: [] ->
+    | compute_node :: block_id :: pid :: weight :: value :: property :: [] ->
           Some
           { property = Property.of_bytes property;
             value    = Sample.of_bytes value;
@@ -137,6 +135,33 @@ let of_bytes b =
           }
     | _ -> None
   in
+*)
+  let get_x s idx =
+    match read_bytes s idx with
+    | Some ( data, i1) -> data, i1
+    | _ -> raise Exit
+  in
+
+
+  let result =
+    let idx=0 in
+    try
+      let property, idx = get_x b idx in
+      let value   , idx = get_x b idx in
+      let weight  , idx = get_x b idx in
+      let pid     , idx = get_x b idx in
+      let block_id, idx = get_x b idx in
+      let compute_node, i5 = get_x b idx in
+      Some
+          { property = Property.of_bytes property;
+            value    = Sample.of_bytes value;
+            weight   = Weight.of_bytes weight;
+            pid          = int_of_bytes pid;
+            block_id     = Block_id.of_bytes block_id;
+            compute_node = Compute_node.of_bytes compute_node;
+          }
+    with Exit -> None
+  in
   result
 
 
@@ -195,6 +220,35 @@ let update_raw_data ?(locked=true) () =
        ) result
   in
 
+  if Qmcchem_config.binary_io then
+    begin
+      let result =
+        let rec aux buf idx accu =
+          (* Read one block *)
+          match read_bytes buf idx with
+          | None -> List.rev accu
+          | Some (item, new_idx) ->
+              match of_bytes item with
+              | None   -> List.rev accu
+              | Some item -> (aux [@tailcall]) buf new_idx (item::accu)
+        in
+        List.concat_map (fun filename ->
+          let ic = open_in filename in
+          let length = in_channel_length ic in
+          let result =
+            if length > 0 then
+                let buf = Bytes.create length in
+                really_input ic buf 0 length;
+                aux buf 0 []
+            else []
+          in
+          close_in ic;
+          result ) files
+      in
+      result
+    end
+  else
+    begin
       let rec transform new_list = function
       | [] -> new_list
       | head :: tail ->
@@ -205,38 +259,6 @@ let update_raw_data ?(locked=true) () =
           | Some x -> transform (x::new_list) tail
       in
 
-  if Qmcchem_config.binary_io then
-    begin
-      let result =
-        let rec aux buf accu =
-          (* Read one block *)
-          let item, rest =
-            read_bytes buf
-          in
-          match of_bytes item with
-          | None   -> []
-          | Some item ->
-                  match rest with
-                  | None -> List.rev (item::accu)
-                  | Some rest -> (aux [@tailcall]) rest (item::accu)
-        in
-        List.concat_map (fun filename ->
-          let ic = open_in filename in
-          let length = in_channel_length ic in
-          let result =
-            if length > 0 then 
-                let buf = Bytes.create length in
-                really_input ic buf 0 length;
-                aux buf []
-            else []
-          in
-          close_in ic;
-          result ) files
-      in
-      result
-    end
-  else
-    begin
       let result =
         let rec aux ic accu =
           let l =

ocaml/Qmcchem_result.ml

@@ -139,7 +139,7 @@ let display_summary ~range =
   and print_property property = 
     let p = Random_variable.of_raw_data ~range property
     in
-    Printf.printf "%20s : %s\n"
+    Printf.printf "%20s : %s\n%!"
      (Property.to_string property)
      (Random_variable.to_string p)
   in

ocaml/Sample.ml

@@ -50,7 +50,7 @@ let to_bytes = function
       let b = Bytes.create (8 * Array.length x) in
       Array.iteri (fun i x ->
         Int64.bits_of_float x
-        |> Bytes.set_int64_le b (i*8) ) x;
+        |> Bytes.set_int64_ne b (i*8) ) x;
       b
 
 let of_bytes b =
@@ -59,6 +59,6 @@ let of_bytes b =
          One_dimensional x
   | l -> let len = l/8 in
          Multidimensional ( Array.init len (fun i ->
-                               Bytes.get_int64_le b (i*8)
+                               Bytes.get_int64_ne b (i*8)
                                |> Int64.float_of_bits ),
                            len )

ocaml/qptypes_generator.ml

@@ -177,7 +177,7 @@ let input_ezfio = "
 let untouched = "
 let bytes_of_int64 i =
   let result = Bytes.create 8 in
-  Bytes.set_int64_le result 0 i;
+  Bytes.set_int64_ne result 0 i;
   result
 
 let bytes_of_int i =
@@ -186,7 +186,7 @@ let bytes_of_int i =
 
 
 let int64_of_bytes b =
-  Bytes.get_int64_le b 0
+  Bytes.get_int64_ne b 0
 
 
 let int_of_bytes b =