rustytorch/crates/specialized/rtx-science/src/prelude.rs

//! Prelude module for convenient imports
//!
//! This module re-exports the most commonly used types, traits, and functions
//! from RTX Science for convenient access.

// Core error handling
pub use crate::error::{Result, ScienceError};

// Physics-informed neural networks
#[cfg(feature = "pinn")]
pub use crate::physics::{
    AdaptiveSampling,
    BoundaryConditions,
    BurgersEquation,
    ConservationLaw,

    ConservationLoss,
    ConservationValidator,
    // Boundary condition types
    DirichletBC,
    EnergyConservation,
    // Common PDE types
    HeatEquation,
    KdVEquation,
    // Conservation laws
    MassConservation,
    MaxwellEquations,
    MomentumConservation,
    MultiPhysicsPINN,
    NavierStokes,
    NeumannBC,
    PINN,
    // Training utilities
    PINNTrainer,
    PeriodicBC,

    PhysicsInformedNetwork,

    PhysicsLoss,
    PoissonEquation,
    ResidualSampling,
    RobinBC,
    Schrodinger,
    WaveEquation,
    create_pde,
};

// Chemistry applications
#[cfg(feature = "chemistry")]
pub use crate::chemistry::{
    // Property calculators
    ADMET,
    AtomicFeatures,
    BondFeatures,
    DrugDiscovery,
    Lipinski,
    MolecularDataset,

    MolecularGNN,
    MolecularOptimization,
    MolecularTransformer,
    // Data structures
    Molecule,
    PropertyPredictor,
    ReactionPredictor,

    Solubility,
    Toxicity,
};

// Biology applications
#[cfg(feature = "biology")]
pub use crate::biology::{
    AminoAcid,
    BLAST,
    DNASequence,
    GenomicsToolkit,
    HMM,
    // Analysis tools
    MSA,
    MetabolicNetwork,
    PhylogenomicsAnalyzer,
    Phylogeny,
    ProteinFolding,

    // Data structures
    ProteinSequence,
    ProteinStructurePredictor,
    RNASequence,
    SecondaryStructure,
    SequenceAnalyzer,
    StructurePredictionModel,

    TertiaryStructure,
};

// Materials science applications
#[cfg(feature = "materials")]
pub use crate::materials::{
    AtomPosition,
    BasisSet,
    CatalysisOptimizer,
    // Data structures
    CrystalLattice,
    CrystalStructurePredictor,
    // DFT integration
    DFTCalculator,
    DefectAnalyzer,

    ElectronicBand,

    ElectronicStructure,
    ExchangeCorrelation,
    MaterialProperty,
    MaterialsPropertyModel,
    PhononCalculator,
    PointGroup,
    SpaceGroup,
    UnitCell,
};

// Scientific computing infrastructure
#[cfg(feature = "computing")]
pub use crate::computing::{
    AdamsBashforth,
    CG,

    CrankNicolson,
    DistributedSolver,
    EigenSolver,
    FFTProcessor,
    GMRES,
    GPUKernel,
    LinearSolver,
    ODESolver,
    OptimizationEngine,

    PDESolver,
    // Parallel computing
    ParallelSolver,
    // Numerical methods
    RungeKutta,
    StatisticalAnalyzer,
};

// Integration utilities
pub use crate::integration::{
    AutoDiff, BenchmarkSuite, DataLoader, GradientCompute, MatMulBenchmark, RTXDevice,
    ScientificTensor, ValidationMetrics,
};

// Common mathematical functions and constants
pub use std::f64::consts::{E, LN_2, LN_10, PI, SQRT_2, TAU};

// Re-export essential tensor operations
pub use rtx_tensor::{DType, Device, Shape, Tensor};

// Re-export common traits for ergonomics
pub use async_trait::async_trait;
pub use serde::{Deserialize, Serialize};

/// Commonly used result type for scientific computing operations
pub type SciResult<T> = Result<T>;

/// Convenience macro for creating validation bounds
#[macro_export]
macro_rules! validate_range {
    ($value:expr, $min:expr, $max:expr, $param:literal) => {
        if $value < $min || $value > $max {
            return Err(ScienceError::InvalidParameters {
                parameter: $param.to_string(),
                value: $value as f64,
                min: $min as f64,
                max: $max as f64,
            });
        }
    };
}

/// Convenience macro for physics error creation
#[macro_export]
macro_rules! physics_error {
    ($domain:expr, $($arg:tt)*) => {
        ScienceError::physics(format!($($arg)*), $domain)
    };
}

/// Convenience macro for numerical error creation
#[macro_export]
macro_rules! numerical_error {
    ($method:expr, $($arg:tt)*) => {
        ScienceError::numerical(format!($($arg)*), $method, None)
    };
}

/// Convenience macro for conservation law validation
#[macro_export]
macro_rules! check_conservation {
    ($law:expr, $value:expr, $tolerance:expr) => {
        if $value.abs() > $tolerance {
            return Err(ScienceError::conservation_violation(
                $law,
                $value.abs(),
                $tolerance,
            ));
        }
    };
}

/// Common type aliases for convenience
pub type Float = f64;
pub type Complex = num_complex::Complex64;
pub type Matrix = nalgebra::DMatrix<Float>;
pub type Vector = nalgebra::DVector<Float>;

// Re-export commonly used external types
pub use dashmap::DashMap;
pub use indexmap::IndexMap;
pub use nalgebra::{DMatrix, DVector, Matrix3, Matrix4, Vector3, Vector4};
pub use num_complex::Complex64;