Crate chemfiles [−] [src]
Chemfiles is a multi-language library written in modern C++ for reading and writing from and to molecular trajectory files. These files are created by your favorite theoretical chemistry program, and contains informations about atomic or residues names and positions. Some format also have additional informations, such as velocities, forces, energy, …
This crate expose the C API of chemfiles to Rust, and make all the functionalities accessibles. For more informations on the C++ library, please see its documentation. Specifically, the following pages are worth reading:
- The overview of the classes organisation;
- The supported formats;
As all the function call the underlying C library, they all can fail and
thus all return a Result<_, Error>
value.
Structs
Atom |
An Atom is a particle in the current Frame. It can be used to store and retrieve informations about a particle, such as mass, name, atomic number, etc. |
Error |
Error type for Chemfiles. |
Frame |
A |
Logger |
This struct give access to the logging system. |
Topology |
A |
Trajectory |
A Trajectory is a chemistry file on the hard drive. It is the main entry point of chemfiles. |
UnitCell |
An |
Enums
AtomType |
Available types of atoms |
CellType |
Available unit cell types |
Functions
version |
Get the version of the chemfiles library |