QCaml/particles/zmatrix.org

• Z-matrix
  • Type
  • Conversion
  • Printers

Z-matrix

Z-matrix representation of nuclear coordinates.

Type

type t

Conversion

val of_string      : string -> t
val to_xyz         : t -> (Element.t * float * float * float) array
val to_xyz_string  : t -> string

of_string	Reads a z-matrix from a string
to_xyz	Converts to xyz format, as in the Nuclei module
to_xyz_string	Converts to xyz format, as a string

Printers

val pp : Format.formatter -> t -> unit