Aman028

import numpy as np
import matplotlib.pyplot as plt
from collections import defaultdict

class LAMMPSTrajectoryAnalyzer:
    def __init__(self, trajectory_file):
        self.trajectory_file = trajectory_file
        self.timesteps = []
        self.num_atoms = 0
        self.box_bounds = None

Aman028

import numpy as np
import matplotlib.pyplot as plt
from collections import defaultdict
import networkx as nx
import os
import sys
from tqdm import tqdm

def parse_lammps_trajectory(lammpstrj_file):
    """Parse LAMMPS trajectory file and extract atom positions and timesteps."""

Aman028

# ----------------------------------------------
# Lignin to Glassy Carbon Conversion using ReaxFF
# ----------------------------------------------
# --------------------------
# Initialization
# --------------------------
units           real
dimension       3
boundary        p p p
atom_style      full