mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-30 16:23:41 +02:00
17 lines
308 B
OCaml
17 lines
308 B
OCaml
(** When an [xyz] file is read by the [Xyz_parser.mly], it is converted into
|
|
an {!xyz_file} data structure. *)
|
|
|
|
type nucleus =
|
|
{
|
|
element: Element.t ;
|
|
coord : Angstrom.t;
|
|
}
|
|
|
|
type xyz_file =
|
|
{
|
|
number_of_atoms : int ;
|
|
file_title : string ;
|
|
nuclei : nucleus list ;
|
|
}
|
|
|