Struct lumol::sim::output::PropertiesOutput

pub struct PropertiesOutput { /* fields omitted */ }

The PropertiesOutput write various physical properties of the system to a file. These properties are:

• volume of the unit cell;
• instant temperature;
• instant pressure;

Implementations

impl PropertiesOutput

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

Create a new PropertiesOutput writing to filename. The file is replaced if it already exists.

Trait Implementations

impl FromToml for PropertiesOutput

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

Do the conversion from table to Self.

impl Output for PropertiesOutput

pub fn setup(&mut self, &System)

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

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

Write the output from the system.

fn finish(&mut self, &System)

Function called once at the end of the simulation.