Struct Structure 

pub struct Structure {
    pub filepath: PathBuf,
    pub number: usize,
    pub mol_restraints: Vec<RestraintSpec>,
    pub atom_groups: Vec<AtomGroup>,
    pub center: bool,
    pub fixed: Option<([f64; 3], [f64; 3])>,
}

One structure … end structure block.

Fields

filepath: PathBuf

Template molecule file path, as written in the script (may be relative).

number: usize

Number of copies to pack.

mol_restraints: Vec<RestraintSpec>

Molecule-wide restraints (applied to every atom of every copy).

atom_groups: Vec<AtomGroup>

Atom-subset restraints (atoms … end atoms blocks).

center: bool

Whether the center keyword was present.

fixed: Option<([f64; 3], [f64; 3])>

Fixed placement: (position [x,y,z], euler [ex,ey,ez]).

Trait Implementations

impl Clone for Structure

fn clone(&self) -> Structure

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for Structure

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.