Histogram Reader

Process histogram data from fix ave/hist commands.

import os
from pathlib import Path

import matplotlib.pyplot as plt

from pylimer_tools.io.read_lammps_output_file import read_histogram_file


def _find_fixtures_dir() -> Path:
    for cur in (
        [Path(__file__).resolve().parent] if "__file__" in globals() else []
    ) + [Path.cwd()]:
        for p in [cur] + list(cur.parents):
            candidate = p / "tests" / "pylimer_tools" / "fixtures"
            if candidate.is_dir():
                return candidate
    return Path("tests/pylimer_tools/fixtures").resolve()


_fixtures_dir = _find_fixtures_dir()
file_path = str(_fixtures_dir / "example_vec_avg_file.out.vec-avg.txt")

# Read histogram data
histogram_data = read_histogram_file(file_path)

# Plot histogram for specific timestep
final_timestep = histogram_data["TimeStep"].max()
final_hist = histogram_data[histogram_data["TimeStep"] == final_timestep]

plt.bar(final_hist["value1"], final_hist["value2"])
plt.xlabel("Density")
plt.ylabel("Frequency")
plt.title(f"Density Distribution at Step {final_timestep}")
plt.show()