[−][src]Crate xdrfile
xdrfile
Read and write xdr trajectory files in .xtc and .trr file format
This crate is mainly intended to be a wrapper around the GROMACS libxdrfile XTC library and provides basic functionality to read and write xtc and trr files with a safe api.
Basic usage example
use xdrfile::*; fn main() -> Result<()> { // get a handle to the file let mut trj = XTCTrajectory::open_read("tests/1l2y.xtc")?; // find number of atoms in the file let num_atoms = trj.get_num_atoms()?; // a frame object is used to get to read or write from a trajectory // without instantiating data arrays for every step let mut frame = Frame::with_len(num_atoms); // read the first frame of the trajectory trj.read(&mut frame)?; assert_eq!(frame.step, 1); assert_eq!(frame.len(), num_atoms); let first_atom_coords = frame.coords[0]; assert_eq!(first_atom_coords, [-0.8901, 0.4127, -0.055499997]); Ok(()) }
Frame iteration
For convenience, the trajectory implementations provide "into_iter" to be turned into an iterator that yields Rc. If a frame is not kept during iteration, the Iterator reuses it for better performance (and hence, Rc is required)
use xdrfile::*; fn main() -> Result<()> { // get a handle to the file let trj = XTCTrajectory::open_read("tests/1l2y.xtc")?; // iterate over all frames for (idx, result) in trj.into_iter().enumerate() { let frame = result?; println!("{}", frame.time); assert_eq!(idx+1, frame.step); } Ok(()) }
Modules
c_abi | Low level bindings to the c library from GROMACS |
Structs
Frame | A frame represents a single step in a trajectory. |
TRRTrajectory | Handle to Read/Write TRR Trajectories |
TrajectoryIterator | Iterator for trajectories. This iterator yields a Result<Frame, Error> for each frame in the trajectory file and stops with yielding None once the trajectory is EOF. Also yields None after the first occurrence of an error |
XTCTrajectory | Handle to Read/Write XTC Trajectories |
Enums
Error | Error type for the xdrfile library |
ErrorCode | Error codes returned from the C API |
ErrorTask | The task being attempted when the C API returns an error |
FileMode | File Mode for accessing trajectories. |
Traits
Trajectory | The trajectory trait defines shared methods for xtc and trr trajectories |
Type Definitions
Result |
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