Struct StructurePlan 

pub struct StructurePlan {
    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])>,
}

Per-structure lowering: resolved file path plus the restraints / pose hints that apply to its Target.

Fields

filepath: PathBuf

Absolute path to the template molecule file (resolved against the script’s base directory).

number: usize

Number of copies to pack.

mol_restraints: Vec<RestraintSpec>

Molecule-wide restraints.

atom_groups: Vec<AtomGroup>

Atom-subset restraints (atoms … end atoms blocks). Indices are 1-based as written in the script; StructurePlan::apply converts to 0-based when stamping them on a Target.

center: bool

Whether the center keyword was present.

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

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

Implementations

impl StructurePlan

pub fn apply(&self, target: Target) -> Target

Apply this plan’s restraints / centering / fixed pose onto a Target the caller built from the template frame.