Module script 

Script loader: parse molpack’s .inp input format and turn it into a configured Molpack plus a list of Targets.

Two front-end shapes are supported:

• Native (feature io) — [Script::build] reads template files via molrs-io and returns a ready-to-run [BuildResult]:

  use std::path::Path;
  use molpack::script;
  
  let src = std::fs::read_to_string("mixture.inp")?;
  let script = script::parse(&src)?;
  let built = script.build(Path::new("."))?;
  
  let frame = built.packer.pack(&built.targets, built.nloop)?;
  script::write_frame(&built.output, &frame)?;

• Embedding hosts (any feature set) — Script::lower returns a ScriptPlan with file paths resolved but unread. The caller loads each StructurePlan::filepath with its own frame loader, builds a Target, and stamps restraints via StructurePlan::apply. This is what the PyO3 wheel uses, so it does not have to statically link molrs-io.

Parsing, lowering, and I/O are kept separate so embedders can intercept any stage — e.g. mutate the parsed Script before lower, attach a custom Handler to the packer, or route output through a different writer.

Structs

AtomGroup

One atoms … end atoms sub-block.

PbcSpec

Periodic-boundary box declared at the top level via pbc.

Script

A fully parsed packing script.

ScriptPlan

Loader-agnostic lowering of a Script: paths resolved, restraints kept as parsed RestraintSpecs, no filesystem access yet.

Structure

One structure … end structure block.

StructurePlan

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

Enums

RestraintSpec

AtomRestraint as it appears in the script, before being mapped to a concrete AtomRestraint implementation.

ScriptError

Errors produced by the script module — from parsing, file loading, or the downstream pack() call invoked by a script-driven run.

Functions

parse

Parse a script from its textual source.