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
, Chemfiles.Atom
, and Selection
.
Note that the integrates with the AtomsBase ecosystem via appropriate conversion routines. See AtomsBase integration for more details.
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
# 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.