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qp2/ocaml/Long_basis.ml

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OCaml
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open Qptypes
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open Qputils
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open Sexplib.Std
type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
let of_basis b =
let rec do_work accu = function
| [] -> accu
| (g,n)::tail ->
begin
let new_accu =
Symmetry.Xyz.of_symmetry g.Gto.sym
|> List.rev_map (fun x-> (x,g,n))
in
do_work (new_accu@accu) tail
end
in
do_work [] b
|> List.rev
let to_basis b =
let rec do_work accu = function
| [] -> List.rev accu
| (s,g,n)::tail ->
let first_sym =
Symmetry.Xyz.of_symmetry g.Gto.sym
|> List.hd
in
let new_accu =
if ( s = first_sym ) then
(g,n)::accu
else
accu
in
do_work new_accu tail
in
do_work [] b
let to_string b =
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let middle = list_map (fun (x,y,z) ->
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"( "^((string_of_int (Nucl_number.to_int z)))^", "^
(Symmetry.Xyz.to_string x)^", "^(Gto.to_string y)
^" )"
) b
|> String.concat ",\n"
in "("^middle^")"
include To_md5
let to_md5 = to_md5 sexp_of_t