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