package molenc

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in-package search v0.2.0

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module A = BatArray

module L = BatList

module Log = Dolog.Log

module S = BatString

module V3 = Vector3

type atoms_3D = {

}

type encoded_atom = {

}

val anum_of_symbol : string -> int

val symbol_of_anum : int -> string

val symbol2_of_anum : int -> string

val nb_channels : int

val channel_of_anum : int -> int

val nb_angular_channels : int

val angular_channel_of_anums : int -> int -> int

val symbols_of_angular_channel : int -> string

val symbol2channel : string array

val symbol_of_channel : int -> string

val read_name : in_channel -> string

val skip_header_lines : in_channel -> unit

val read_atom_bonds_header : in_channel -> int * int

val read_bond_line : in_channel -> int * int

val parse_atom_line : in_channel -> int * Vector3.t

exception Four_dollars

val read_one_molecule : in_channel -> atoms_3D

val within_cutoff : float -> atoms_3D -> int -> (int * int * V3.t) list

val within_cutoff' : float -> atoms_3D -> int -> (int * int * V3.t) list

val connected_atoms : atoms_3D -> int -> (int * int * Vector3.t) list

val pow3 : float -> float

val pow2 : float -> float

val triweight_K : float -> float

val eval_K : float -> float -> float

val pi : float

val all_angles : V3.t -> (int * int * V3.t) list -> (int * float) list

val encode_first_layer : 
  bool ->
  float ->
  float ->
  float ->
  atoms_3D ->
  encoded_atom array

val encode_atoms : 
  bool ->
  int ->
  float ->
  float ->
  float ->
  atoms_3D ->
  encoded_atom array