Julia interface to chemfiles¶
This is the documentation for the Julia interface to the chemfiles library.
The Julia interface to chemfiles wraps around the C interface providing a
Julian API. All the functionalities are in the Chemfiles
module, which can
be imported by the using Chemfiles
expression. The Chemfiles
module is
built around the main types of chemfiles: Trajectory,
Frame, UnitCell, Topology,
Residue, Atom, and Selection.
Warning
All indexing in chemfiles is 0-based! That means that the first atom in a frame have the index 0, not 1. This is because no translation is made from the underlying C library.
This may change in future release to use 1-based indexing, which is more familiar to Julia developers.
Installation¶
You will need to use a recent version of Julia (Julia >= 1.0
), and then you
can install the Chemfiles
package by running the following at Julia prompt:
pkg> add Chemfiles
pkg> # You may also want to run the test suite with:
pkg> test Chemfiles
User documentation¶
This section contains example of how to use Chemfiles.jl, and the complete interface reference for all the types and functions in chemfiles.