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Implement the IO layer that bridges dreid-forge parameterization and the pack-ready System, providing a clean public API with zero leakage of dreid-forge types.
Description:
Implement the IO layer that bridges
dreid-forgeparameterization and the pack-readySystem, providing a clean public API with zero leakage ofdreid-forgetypes.Tasks:
src/io/) —Format,HisStrategy,HeteroTemplate,ReadConfig(withCleanConfig,ProtonationConfig,TopologyConfig,ForceFieldConfig,ChargeConfigsub-configs),Session(privatemetadata, accessormetadata()),Errorsrc/io/session.rs,src/io/order.rs) —AtomRef,SystemMetadata,Bond,FixedAtom,MobileSidechain(pub(super)); canonical sidechain atom-name ordering perResidueTypesrc/io/convert.rs) —build():ForgedSystem → Session(φ/ψ from backbone, sidechain coords in canonical order);reconstruct():Session → dreid_forge::System(bonds via prefix-sumAtomRef-to-flat-index mapping)src/io/mod.rs) —read(),write();HeteroTemplate::read_mol2()for MOL2 hetero template loading