open Core.Std;; open Qptypes;; type t = (Gto.t * Nucl_number.t) list with sexp;; (** Read all the basis functions of an element *) let read in_channel at_number = let rec read result = try let gto = Gto.read_one in_channel in read ( (gto,at_number)::result) with | Gto.End_Of_Basis -> List.rev result in read [] ;; (** Find an element in the basis set file *) let find in_channel element = In_channel.seek in_channel 0L; let element_read = ref Element.X in while !element_read <> element do let buffer = input_line in_channel in try element_read := Element.of_string buffer with | Element.ElementError _ -> () done ; !element_read ;; (** Read an element from the file *) let read_element in_channel at_number element = ignore (find in_channel element) ; read in_channel at_number ; ;; let to_string b = let new_nucleus n = Printf.sprintf "Atom %d:" n in let rec do_work accu current_nucleus = function | [] -> List.rev accu | (g,n)::tail -> let n = Nucl_number.to_int n in let accu = if (n <> current_nucleus) then (new_nucleus n)::""::accu else accu in do_work ((Gto.to_string g)::accu) n tail in do_work [new_nucleus 1] 1 b |> String.concat ~sep:"\n" ;; include To_md5;; let to_md5 = to_md5 sexp_of_t ;;