qualia_core_db/specialized_libs/chemistry_modeling/
mod.rs

1//! Chemistry Modeling Library - Molecular Simulation and Chemical Analysis
2//!
3//! This module provides high-performance chemistry modeling operations leveraging Phase 2 enhancements:
4//! - NVMe Computational Storage (CSD) for hardware-accelerated molecular computations
5//! - Linear Algebra Library for quantum chemistry calculations
6//! - Hardware-Sympathetic Storage (ZNS) for zero-copy molecular data
7//! - Statistical Computing Library for molecular dynamics analysis
8
9use super::linear_algebra::LinearAlgebraLibrary;
10use super::statistical_computing::StatisticalComputingLibrary;
11use crate::csd_storage::CsdManager;
12use crate::zns_storage::ZnsZoneManager;
13use serde::{Deserialize, Serialize};
14use std::collections::HashMap;
15use std::sync::{Arc, Mutex};
16
17/// Real molecular-dynamics engine (Lennard-Jones force field + velocity-Verlet
18/// integrator) backing `run_molecular_dynamics`. Split into its own library
19/// submodule (PROJECT RULE §11) so the genuine numerical core is reviewable on
20/// its own and carries its own correctness tests.
21pub mod molecular_dynamics;
22
23/// Analytical Integral Engine for Quantum Chemistry
24pub mod integrals;
25
26/// Basis Set and Spatial Discretization Engine for Quantum Chemistry
27pub mod basis_set;
28
29/// Self-Consistent Field (SCF) Iterative Driver
30pub mod scf;
31
32/// Density Functional Theory (DFT) Integration
33pub mod dft;
34
35// Library-ized surface (PROJECT RULE §11): the former monolithic `mod.rs` body
36// is split by cohesive concern into the sibling files below. Each submodule uses
37// `use super::*;` for shared types; the full public surface is re-exported here
38// so every `crate::specialized_libs::chemistry_modeling::<Item>` path resolves
39// exactly as before.
40
41/// Chemistry error type.
42mod errors;
43/// Reaction / kinetics / thermodynamics / phase analysis.
44mod kinetics;
45/// `ChemistryModelingLibrary` manager struct and its methods.
46mod library;
47/// Performance monitoring metrics.
48mod metrics;
49/// Property prediction (QSPR / descriptors / ML models).
50mod properties;
51/// Quantum chemistry calculator surface.
52mod quantum;
53/// Molecular-dynamics simulator (force fields, integrators, interactions).
54mod simulation;
55/// Exact structural / mass properties (`standard_atomic_weight`, `StructuralProperties`).
56mod structure;
57/// Core molecule/result value types (`Molecule`, `Atom`, `Bond`, trajectories …).
58mod types;
59
60pub use errors::*;
61pub use kinetics::*;
62pub use library::*;
63pub use metrics::*;
64pub use properties::*;
65pub use quantum::*;
66pub use simulation::*;
67pub use structure::*;
68pub use types::*;
69
70#[cfg(test)]
71mod tests;
qualia_core_db/specialized_libs/chemistry_modeling/mod.rs

qualia_core_db/specialized_libs/chemistry_modeling/
mod.rs
