mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 03:53:29 +01:00
50 lines
1.1 KiB
OCaml
50 lines
1.1 KiB
OCaml
open Sexplib.Std
|
|
|
|
exception AtomError of string
|
|
|
|
type t =
|
|
{ element : Element.t ;
|
|
charge : Charge.t ;
|
|
coord : Point3d.t ;
|
|
} [@@deriving sexp]
|
|
|
|
(** Read xyz coordinates of the atom *)
|
|
let of_string ~units s =
|
|
let buffer = s
|
|
|> String_ext.split ~on:' '
|
|
|> List.filter (fun x -> x <> "")
|
|
in
|
|
match buffer with
|
|
| [ name; charge; x; y; z ] ->
|
|
{ element = Element.of_string name ;
|
|
charge = Charge.of_string charge ;
|
|
coord = Point3d.of_string ~units (String.concat " " [x; y; z] )
|
|
}
|
|
| [ name; x; y; z ] ->
|
|
let e = Element.of_string name in
|
|
begin
|
|
try
|
|
{ element = e ;
|
|
charge = Element.to_charge e;
|
|
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
|
|
}
|
|
with
|
|
| err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
|
|
end
|
|
| _ -> raise (AtomError s)
|
|
|
|
|
|
let to_string ~units a =
|
|
[ Element.to_string a.element ;
|
|
Charge.to_string a.charge ;
|
|
Point3d.to_string ~units a.coord ]
|
|
|> String.concat " "
|
|
|
|
|
|
let to_xyz a =
|
|
Printf.sprintf "%-3s %s"
|
|
(Element.to_string a.element)
|
|
(Point3d.to_string ~units:Units.Angstrom a.coord)
|
|
|
|
|