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quantum_package/ocaml/element_create_db.ml
Anthony Scemama 7ebc2ac896
Fixed last merge (#217)
* Fixes #211

* Removed debug print

* Revert input coordinates

* Fix MPI
2017-12-19 13:48:21 +01:00

28 lines
687 B
OCaml

open Core
open Qptypes
open Element
let () =
let indices =
Array.init 78 (fun i -> i)
in
Out_channel.with_file (Qpackage.root ^ "/data/list_element.txt")
~f:(fun out_channel ->
Array.init 110 ~f:(fun i ->
let element =
try
Some (of_charge (Charge.of_int i))
with
| _ -> None
in
match element with
| None -> ""
| Some x -> Printf.sprintf "%3d %3s %s %f\n"
i (to_string x) (to_long_string x) (Positive_float.to_float @@ mass x )
)
|> Array.to_list
|> String.concat ~sep:""
|> Out_channel.output_string out_channel
)