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59 lines
1.2 KiB
OCaml
59 lines
1.2 KiB
OCaml
(* Type
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* <<<~Nuclei.t~>>>
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*
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* #+NAME: types *)
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(* [[file:~/QCaml/particles/nuclei.org::types][types]] *)
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open Common
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type t = (Element.t * Coordinate.t) array
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(* types ends here *)
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(* Conversion *)
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(* [[file:~/QCaml/particles/nuclei.org::*Conversion][Conversion:1]] *)
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val of_xyz_string : string -> t
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val to_xyz_string : t -> string
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val of_xyz_file : string -> t
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val of_zmt_string : string -> t
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val of_zmt_file : string -> t
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val to_string : t -> string
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val of_filename : string -> t
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(* Conversion:1 ends here *)
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(* Query *)
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(* [[file:~/QCaml/particles/nuclei.org::*Query][Query:1]] *)
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val formula : t -> string
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val repulsion : t -> float
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val charge : t -> Charge.t
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val small_core : t -> int
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val large_core : t -> int
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(* Query:1 ends here *)
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(* Read *)
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(* [[file:~/QCaml/particles/nuclei.org::*Read][Read:1]] *)
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val of_trexio : Trexio.trexio_file -> t
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(* Read:1 ends here *)
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(* Write *)
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(* [[file:~/QCaml/particles/nuclei.org::*Write][Write:1]] *)
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val to_trexio : Trexio.trexio_file -> t -> unit
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(* Write:1 ends here *)
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(* Printers *)
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(* [[file:~/QCaml/particles/nuclei.org::*Printers][Printers:1]] *)
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val pp : Format.formatter -> t -> unit
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(* Printers:1 ends here *)
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