Struct Script 

pub struct Script {
    pub tolerance: f64,
    pub seed: Option<u64>,
    pub filetype: Option<String>,
    pub output: PathBuf,
    pub nloop: usize,
    pub avoid_overlap: bool,
    pub pbc: Option<PbcSpec>,
    pub structures: Vec<Structure>,
}

A fully parsed packing script.

Fields

tolerance: f64

Minimum atom-atom distance tolerance (tolerance). Default 2.0 Å.

seed: Option<u64>

Random seed (seed keyword).

filetype: Option<String>

Global format hint (filetype keyword). When set, it overrides per-file extension inference; otherwise each input file’s format is inferred from its extension.

output: PathBuf

Output file path (output keyword). Required.

nloop: usize

Maximum outer-loop iterations (nloop keyword). When unset, Packmol’s default of 200 * ntype is used (getinp.f90:537-539).

avoid_overlap: bool

Whether to reject initial random placements that overlap a fixed molecule (avoid_overlap, default on). Wired through Script::build to Molpack::with_avoid_overlap.

pbc: Option<PbcSpec>

Periodic-boundary box (pbc keyword). When set, it seeds the packer’s cell grid so the initial ±sidemax random placement never drives ncells to anything astronomical.

structures: Vec<Structure>

Implementations

impl Script

pub fn lower(&self, base_dir: &Path) -> Result<ScriptPlan, ScriptError>

Resolve paths and clone restraints into a ScriptPlan without touching the filesystem.

Use this from front-ends that supply their own frame loader. The native counterpart that does read files is [Script::build] (gated behind the io feature).

Trait Implementations

impl Clone for Script

fn clone(&self) -> Script

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Script

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

Formats the value using the given formatter.