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 lisf of supported formats;
- The documentation for the selection language;
As all the function call the underlying C library, they all can fail and
thus all return a Result<_, Error>
value.
Structs
Atom |
An |
Error |
Error type for Chemfiles. |
Frame |
A |
Match |
A |
Residue |
A |
Selection |
A |
Topology |
A |
Trajectory |
The |
UnitCell |
An |
Enums
CellShape |
Available unit cell shapes. |
Property |
A |
Status |
Possible causes of error in chemfiles |
Functions
add_configuration |
Read configuration data from the file at |
set_warning_callback |
Use |
version |
Get the version of the chemfiles library. |
Type Definitions
Result |
Custom result type for working with errors in chemfiles |