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qp2/ocaml/Molecule.mli
2019-01-25 11:39:31 +01:00

56 lines
1.4 KiB
OCaml

exception MultiplicityError of string
type t = {
nuclei : Atom.t list;
elec_alpha : Qptypes.Elec_alpha_number.t;
elec_beta : Qptypes.Elec_beta_number.t;
} [@@deriving sexp]
(** Returns the charge of the molecule *)
val get_charge : t -> Charge.t
(** Returns the multiplicity of the molecule *)
val get_multiplicity : t -> Multiplicity.t
(** Returns the number of nuclei *)
val get_nucl_num : t -> Qptypes.Nucl_number.t
(** The name of the molecule *)
val name : t -> string
(** Conversion for printing *)
val to_string : t -> string
val to_xyz : t -> string
(** Creates a molecule from an xyz file *)
val of_xyz_file :
?charge:Charge.t ->
?multiplicity:Multiplicity.t ->
?units:Units.units -> string -> t
(** Creates a molecule from a zmt file *)
val of_zmt_file :
?charge:Charge.t ->
?multiplicity:Multiplicity.t ->
?units:Units.units -> string -> t
(** Creates a molecule from a file (xyz or zmt) *)
val of_file :
?charge:Charge.t ->
?multiplicity:Multiplicity.t ->
?units:Units.units -> string -> t
(** Creates a molecule from an xyz file in a string *)
val of_xyz_string :
?charge:Charge.t ->
?multiplicity:Multiplicity.t ->
?units:Units.units -> string -> t
(** Creates the distance matrix between all the atoms *)
val distance_matrix :
t -> (float array) array
(** Computes the MD5 hash *)
val to_md5 : t -> Qptypes.MD5.t