open Qputils;; open Qptypes;; open Core.Std;; let file_header filename = Printf.sprintf " ================================================================== Quantum Package ================================================================== Editing file `%s` " filename type keyword = | Ao_basis | Bielec_integrals | Cisd_sc2 | Determinants | Electrons | Full_ci | Hartree_fock | Mo_basis | Nuclei ;; let keyword_to_string = function | Ao_basis -> "AO basis" | Bielec_integrals -> "Two electron integrals" | Cisd_sc2 -> "CISD (SC)^2" | Determinants -> "Determinants" | Electrons -> "Electrons" | Full_ci -> "Selected Full-CI" | Hartree_fock -> "Hartree-Fock" | Mo_basis -> "MO basis" | Nuclei -> "Molecule" ;; let make_header kw = let s = keyword_to_string kw in let l = String.length s in "\n\n"^s^"\n"^(String.init l ~f:(fun _ -> '='))^"\n\n" ;; let get s = let header = (make_header s) and rst = match s with | Full_ci -> Input.Full_ci.(to_rst (read ())) | Hartree_fock -> Input.Hartree_fock.(to_rst (read ())) | Mo_basis -> Input.Mo_basis.(to_rst (read ())) | Electrons -> Input.Electrons.(to_rst (read ())) | Determinants -> Input.Determinants.(to_rst (read ())) | Cisd_sc2 -> Input.Cisd_sc2.(to_rst (read ())) | Nuclei -> Input.Nuclei.(to_rst (read ())) | Ao_basis -> Input.Ao_basis.(to_rst (read ())) | Bielec_integrals -> Input.Bielec_integrals.(to_rst (read ())) in header^(Rst_string.to_string rst) ;; let set str s = let header = (make_header s) in let index_begin = String.substr_index_exn ~pos:0 ~pattern:header str in let index_begin = index_begin + (String.length header) in let index_end = match ( String.substr_index ~pos:(index_begin+(String.length header)+1) ~pattern:"==" str) with | Some i -> i | None -> String.length str in let l = index_end - index_begin in let str = String.sub ~pos:index_begin ~len:l str |> Rst_string.of_string in match s with (* | Full_ci -> | Hartree_fock -> | Mo_basis -> | Electrons -> | Determinants -> | Cisd_sc2 -> *) | Nuclei -> Input.Nuclei.of_rst str |> Input.Nuclei.write; | Bielec_integrals -> let b = Input.Bielec_integrals.of_rst str in print_string (Input.Bielec_integrals.to_string b); (* | Ao_basis -> *) ;; let create_temp_file ezfio_filename fields = let temp_filename = Filename.temp_file "qp_edit_" ".rst" in Out_channel.with_file temp_filename ~f:(fun out_channel -> (file_header ezfio_filename) :: (List.map ~f:get fields) |> String.concat ~sep:"\n" |> Out_channel.output_string out_channel ); temp_filename ;; let run ezfio_filename = (* Open EZFIO *) if (not (Sys.file_exists_exn ezfio_filename)) then failwith (ezfio_filename^" does not exists"); Ezfio.set_file ezfio_filename; (* let output = (file_header ezfio_filename) :: ( List.map ~f:get [ Nuclei ; Electrons ; Ao_basis ; Mo_basis ; Bielec_integrals ; Cisd_sc2 ; Determinants ; Full_ci ; Hartree_fock ; ]) in String.concat output |> print_string *) let tasks = [ Nuclei ; Bielec_integrals ; ] in (* Create the temp file *) let temp_filename = create_temp_file ezfio_filename tasks in (* Open the temp file with external editor *) let editor = match Sys.getenv "EDITOR" with | Some editor -> editor | None -> "vi" in let command = Printf.sprintf "%s %s" editor temp_filename in Sys.command_exn command; (* Re-read the temp file *) let temp_string = In_channel.with_file temp_filename ~f:(fun in_channel -> In_channel.input_all in_channel) in List.iter ~f:(fun x -> set temp_string x) tasks; (* Remove temp_file *) Sys.remove temp_filename; ;; let spec = let open Command.Spec in empty (* +> flag "i" (optional string) ~doc:"Prints input data" +> flag "o" (optional string) ~doc:"Prints output data" *) +> anon ("ezfio_file" %: string) ;; let command = Command.basic ~summary: "Quantum Package command" ~readme:(fun () -> " Edit input data ") spec (* (fun i o ezfio_file () -> *) (*fun ezfio_file () -> try run ezfio_file with | _ msg -> print_string ("\n\nError\n\n"^msg^"\n\n") *) (fun ezfio_file () -> run ezfio_file) ;; let () = Command.run command ;;