Radial Distribution Function

Source: src/lib/rdf/RdfPlot.svelte, src/lib/rdf/calc-rdf.ts

Overview

Computes and visualizes radial distribution functions g(r) from structures and MD trajectories. Supports element-pair-specific RDF and multi-frame averaging.

Components

RdfPlot

Interactive RDF plot with element pair selection.

Computation

Client-Side (calc-rdf.ts)

Fast RDF calculation in the browser using pair counting with periodic boundary conditions.

Server-Side

POST /api/md/rdf — For large trajectories, server-side computation with NumPy acceleration.

Parameters

• r_max — Maximum distance cutoff
• n_bins — Number of histogram bins
• element_pairs — Which element pairs to compute
• frame_range — Which trajectory frames to include

Features

Multi-Frame Averaging

Average g(r) across trajectory frames for better statistics.

Coordination Number

Integration of g(r) to obtain running coordination numbers.

Peak Analysis

Automatic first-peak detection and nearest-neighbor distance.

Related

• RDF Tutorial
• Dynamics Module