Crate xyz_parse

A parser for the XYZ file format

The formatting of the .xyz file format is as follows:

<number of atoms>
comment line
<element> <X> <Y> <Z>
...

Currently the parser does not support extended XYZ format, but may do so in the future

Re-exports

pub use rust_decimal;

Structs

Atom

An atom in a molecule

Molecule

A molecule

Xyz

A list of molecules

Enums

AtomParseError

An error that can occur when parsing an Atom

MoleculeParseError

An error that can occur when parsing a Molecule

XyzParseError

An error that can occur while parsing an Xyz

Functions

parse_xyz

Parse an Xyz string