Data Loading

Overview

SMolSAT provides flexible data loading capabilities for various molecular dynamics file formats.

XYZ Format

load_xyz(filename) → Trajectory

Loads trajectory data from XYZ format files.

Parameters: - filename (str): Path to XYZ file

Returns: Trajectory object

XYZLoader

Low-level XYZ file loader class.

Usage Examples

import smolsat

# Load XYZ file
trajectory = smolsat.load_xyz("simulation.xyz")

# Using XYZ loader directly
loader = smolsat.XYZLoader()
trajectory = loader.load("simulation.xyz")