mirror of
https://gitlab.com/scemama/QCaml.git
synced 2025-01-08 20:33:03 +01:00
45 lines
937 B
OCaml
45 lines
937 B
OCaml
(* Type
|
|
* <<<~Nuclei.t~>>>
|
|
*
|
|
* #+NAME: types *)
|
|
|
|
(* [[file:~/QCaml/particles/nuclei.org::types][types]] *)
|
|
open Common
|
|
|
|
type t = (Element.t * Coordinate.t) array
|
|
(* types ends here *)
|
|
|
|
(* Conversion *)
|
|
|
|
|
|
(* [[file:~/QCaml/particles/nuclei.org::*Conversion][Conversion:1]] *)
|
|
val of_xyz_string : string -> t
|
|
val to_xyz_string : t -> string
|
|
val of_xyz_file : string -> t
|
|
|
|
val of_zmt_string : string -> t
|
|
val of_zmt_file : string -> t
|
|
|
|
val to_string : t -> string
|
|
|
|
val of_filename : string -> t
|
|
(* Conversion:1 ends here *)
|
|
|
|
(* TODO Query *)
|
|
|
|
|
|
(* [[file:~/QCaml/particles/nuclei.org::*Query][Query:1]] *)
|
|
val formula : t -> string
|
|
val repulsion : t -> float
|
|
val charge : t -> Charge.t
|
|
val small_core : t -> int
|
|
val large_core : t -> int
|
|
(* Query:1 ends here *)
|
|
|
|
(* Printers *)
|
|
|
|
|
|
(* [[file:~/QCaml/particles/nuclei.org::*Printers][Printers:1]] *)
|
|
val pp : Format.formatter -> t -> unit
|
|
(* Printers:1 ends here *)
|