Crate fastatomstruct

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§FastAtomStruct

A high-performance Rust library for structural analysis of atomic systems and molecular dynamics simulations.

This library provides efficient implementations of various structural analysis tools commonly used in computational physics and chemistry, including:

Atomic Structure Management: Tools for handling atomic coordinates, velocities, forces, and metadata
Distance Calculations: Optimized distance computations with periodic boundary conditions and spatial hashing
Bond Order Parameters: Steinhardt order parameters and other local structural descriptors
Correlation Functions: Four-point correlation functions, intermediate scattering functions, and more
neighbour Analysis: Efficient neighbour finding, coordination numbers, and radial distribution functions
Dynamic Properties: Mean squared displacement, velocity autocorrelation, and viscosity calculations
Three-body Correlations: Angular correlation functions for local structure characterization
I/O Operations: Support for various file formats (XYZ, PDB, CIF, CP2K, Quantum ESPRESSO, etc.)

High Performance: Leverages Rust’s zero-cost abstractions and optional parallel processing with Rayon
Memory Efficient: Careful memory management for large-scale simulations
Python Integration: Optional Python bindings through PyO3 for easy integration with existing workflows
Flexible Filtering: Powerful atom filtering system based on elements, tags, and custom criteria
Periodic Boundaries: Native support for periodic boundary conditions in all calculations

atoms: Core atomic data structures and manipulation tools
distance: Distance calculation algorithms and spatial indexing
bond_order: Steinhardt bond order parameters and spherical harmonics
fourpointcorrelation: Four-point correlation functions for dynamic heterogeneity
intermediatescattering: Coherent and incoherent intermediate scattering functions
neighbours: neighbour lists, coordination analysis, and radial distribution functions
meansquareddisplacement: Mean squared displacement and non-Gaussian parameters
three_body_correlation: Angular three-body correlation functions
velocity_autocorrelation: Velocity autocorrelation functions
viscosity: Viscosity calculations from stress tensor fluctuations
io: File I/O operations for various atomic structure formats
util: Utility functions and data structures