mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 04:43:45 +01:00
11 lines
303 B
OCaml
11 lines
303 B
OCaml
|
exception AtomError of string
|
||
|
|
|
||
|
|
type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; }
|
||
|
|
|
||
|
|
val t_of_sexp : Sexplib.Sexp.t -> t
|
||
|
|
val sexp_of_t : t -> Sexplib.Sexp.t
|
||
|
|
|
||
|
|
val of_string : units:Units.units -> string -> t
|
||
|
|
val to_string : units:Units.units -> t -> string
|
||
|
|
val to_xyz : t -> string
|