Struct lumol::sim::output::TrajectoryOutput

pub struct TrajectoryOutput { /* fields omitted */ }

The TrajectoryOutput allows to write the trajectory of the system to a file, using any format supported by the Chemfiles library.

Implementations

impl TrajectoryOutput

pub fn new<P>(path: P) -> Result<TrajectoryOutput, Error> where
    P: AsRef<Path>, 

Create a new TrajectoryOutput writing to filename. The file is replaced if it already exists. The file format is guessed from the extension. Please refer to the list of supported formats for more information.

pub fn with_format<P>(path: P, format: &str) -> Result<TrajectoryOutput, Error> where
    P: AsRef<Path>, 

Create a new TrajectoryOutput writing to filename using the given format. The file is replaced if it already exists.

Please refer to the list of supported formats for more information.

Trait Implementations

impl FromToml for TrajectoryOutput

pub fn from_toml(config: &Map<String, Value>) -> Result<TrajectoryOutput, Error>

Do the conversion from table to Self.

impl Output for TrajectoryOutput

pub fn write(&mut self, system: &System)

Write the output from the system.

fn setup(&mut self, &System)

Function called once at the beginning of the simulation, which allows for some setup of the output if needed.

fn finish(&mut self, &System)

Function called once at the end of the simulation.