molframe 0.5.1

A batteries-included structural bioinformatics engine
Documentation 
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//! The names most programs want in scope.
//!
//! `use molframe::prelude::*;` brings in the verbs ([`read`], [`write()`]), the
//! vocabulary they speak (a [`Structure`], its [`ReadOptions`], the [`Diagnostic`]
//! that reports what was wrong with a file), and the pieces needed to call them.
//! Everything is gated by the feature that provides it, so a caller linking one
//! format gets exactly that format's names.

// The data, and what a read says about it.
pub use crate::{
    Analysis, AnalysisPolicy, Code, Coverage, Diagnostic, Diagnostics, Findings, Format,
    Provenance, Rendered, Status, Structure,
};

// The policies and identifiers a call takes.
pub use crate::{
    AltlocPolicy, AmbiguousResidueBoundaryPolicy, AssemblyChoice, AtomRef, ChainRef,
    ChainSequenceExt, Element, ExecutionContext, Limits, MissingElementPolicy, MissingPolicy,
    ModelChoice, ModelIndex, ModelRef, Namespace, ParseMode, ReadOptions, ResidueRef,
};

// The verbs.
pub use crate::{
    read, read_bytes, read_with_diagnostics, read_with_options, write, write_with_options,
};

#[cfg(feature = "mmcif")]
pub use crate::{WriteOptions, read_document, write_mmcif, write_mmcif_with_options};

#[cfg(feature = "bcif")]
pub use crate::{write_bcif, write_bcif_with_options};

#[cfg(feature = "pdb")]
pub use crate::{formats::pdb::PdbHeadersExt, write_pdb};

#[cfg(feature = "chemistry")]
pub use crate::read_component_dictionary;

#[cfg(feature = "geometry")]
pub use crate::geometry::Rigid;
#[cfg(feature = "geometry")]
pub use crate::transform;

// The bounded batch reader needs a format crate to read with, so it appears
// under exactly the features that give `StructureBatchReader` a variant.
#[cfg(any(
    feature = "mmcif",
    feature = "pdb",
    feature = "bcif",
    feature = "modelcif"
))]
pub use crate::{StructureBatchReader, open_structure_batches};

// Selection.
pub use crate::Selection;
#[cfg(feature = "query")]
pub use crate::query::Groups;
#[cfg(feature = "query")]
pub use crate::{Query, QueryAliases, QueryStructure};

#[cfg(feature = "spatial")]
pub use crate::spatial::SpatialBackend;

// Structure extensions, so a handle's own methods are callable.
#[cfg(feature = "analysis")]
pub use crate::AnalysisExt;
#[cfg(feature = "compare")]
pub use crate::CompareExt;
#[cfg(feature = "validation")]
pub use crate::ValidationExt;
#[cfg(feature = "crystal")]
pub use crate::crystal::{AssemblyExt, NcsExt, SymmetryExt};

#[cfg(feature = "modelcif")]
pub use crate::formats::modelcif::ModelCifExt;