open Core.Std;; open Qptypes;; type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list with 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 ~f:(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_exn 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 = let middle = List.map ~f:(fun (x,y,z) -> "( "^((Int.to_string (Nucl_number.to_int z)))^", "^ (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y) ^" )" ) b |> String.concat ~sep:",\n" in "("^middle^")" ;; include To_md5;; let to_md5 = to_md5 sexp_of_t ;;