open Core.Std ;; open Qptypes ;; exception MultiplicityError of string;; type t = { nuclei : Atom.t list ; elec_alpha : Elec_alpha_number.t ; elec_beta : Elec_beta_number.t ; } with sexp let get_charge { nuclei ; elec_alpha ; elec_beta } = let result = (Elec_alpha_number.to_int elec_alpha) + (Elec_beta_number.to_int elec_beta) in let rec nucl_charge = function | a::rest -> (Charge.to_float a.Atom.charge) +. nucl_charge rest | [] -> 0. in Charge.of_float (nucl_charge nuclei -. (Float.of_int result)) ;; let get_multiplicity m = let elec_alpha = m.elec_alpha in Multiplicity.of_alpha_beta elec_alpha m.elec_beta ;; let get_nucl_num m = Nucl_number.of_int (List.length m.nuclei) ;; let name m = let cm = Charge.to_int (get_charge m) in let c = match cm with | 0 -> "" | 1 -> " (+)" | (-1) -> " (-)" | i when i>1 -> Printf.sprintf " (%d+)" i | i -> Printf.sprintf " (%d-)" (-i) in let mult = Multiplicity.to_string (get_multiplicity m) in let { nuclei ; elec_alpha ; elec_beta } = m in let rec build_list accu = function | a::rest -> begin let e = a.Atom.element in match (List.Assoc.find accu e) with | None -> build_list (List.Assoc.add accu e 1) rest | Some i -> build_list (List.Assoc.add accu e (i+1)) rest end | [] -> accu in let rec build_name accu = function | (a, n)::rest -> let a = Element.to_string a in begin match n with | 1 -> build_name (a::accu) rest | i when i>1 -> let tmp = Printf.sprintf "%s%d" a i in build_name (tmp::accu) rest | _ -> assert false end | [] -> accu in let result = build_list [] nuclei |> build_name [c ; ", " ; mult] in String.concat (result) ;; let to_string m = let { nuclei ; elec_alpha ; elec_beta } = m in let n = List.length nuclei in let title = name m in [ Int.to_string n ; title ] @ (List.map ~f:(fun x -> Atom.to_string Units.Angstrom x) nuclei) |> String.concat ~sep:"\n" ;; let of_xyz_string ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) ?(units=Units.Angstrom) s = let l = String.split s ~on:'\n' |> List.filter ~f:(fun x -> x <> "") |> List.map ~f:(fun x -> Atom.of_string units x) in let ne = ( get_charge { nuclei=l ; elec_alpha=(Elec_alpha_number.of_int 1) ; elec_beta=(Elec_beta_number.of_int 0) } |> Charge.to_int ) + 1 - (Charge.to_int charge) |> Elec_number.of_int in let (na,nb) = Multiplicity.to_alpha_beta ne multiplicity in let result = { nuclei = l ; elec_alpha = na ; elec_beta = nb } in if ((get_multiplicity result) <> multiplicity) then let msg = Printf.sprintf "With %d electrons multiplicity %d is impossible" (Elec_number.to_int ne) (Multiplicity.to_int multiplicity) in raise (MultiplicityError msg); else () ; result ;; let of_xyz_file ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1)) ?(units=Units.Angstrom) filename = let (_,buffer) = In_channel.read_all filename |> String.lsplit2_exn ~on:'\n' in let (_,buffer) = String.lsplit2_exn buffer ~on:'\n' in of_xyz_string ~charge:charge ~multiplicity:multiplicity ~units:units buffer ;; include To_md5;; let to_md5 = to_md5 sexp_of_t ;;