Struct grafen::system::System

pub struct System {
    pub title: String,
    pub output_path: PathBuf,
    pub database: DataBase,
    pub components: Vec<ComponentEntry>,
}

Main structure of a constructed system with several components.

Fields

title: String

Title of system.

output_path: PathBuf

Path to which the system will be written.

database: DataBase

Database with component and residue definitions.

components: Vec<ComponentEntry>

List of constructed components.

Methods

impl<'a> System

fn box_size(&self) -> Coord

Calculate the total box size of the system as the maximum size along each axis from all components.

fn print_state(&self)

Print the system state to standard error.

fn iter_atoms(&'a self) -> AtomIterItem

Return an Iterator over all atoms in the whole system as CurrentAtom objects.

Corrects residue and atom index numbers to be system-absolute instead of for each component.

fn num_atoms(&self) -> u64

Calculate the total number of atoms in the system.