diff --git a/src/mdevaluate/extra/free_energy_landscape.py b/src/mdevaluate/extra/free_energy_landscape.py index e9da30e..af558fa 100644 --- a/src/mdevaluate/extra/free_energy_landscape.py +++ b/src/mdevaluate/extra/free_energy_landscape.py @@ -1,13 +1,10 @@ from functools import partial -import os.path import numpy as np from numpy.typing import ArrayLike, NDArray from numpy.polynomial.polynomial import Polynomial as Poly import math -import scipy from scipy.spatial import KDTree -import cmath import pandas as pd import multiprocessing as mp @@ -171,7 +168,7 @@ def distance_resolved_energies( distance_bins: ArrayLike, r_bins: ArrayLike, box: NDArray, - T: float, + temperature: float, ) -> pd.DataFrame: results = [] for i in range(len(distance_bins) - 1): @@ -182,7 +179,9 @@ def distance_resolved_energies( * (maxima_df["maxima"] == True) ] ) - results.append(_calc_energies(maxima_indices, maxima_df, r_bins, box, T)) + results.append( + _calc_energies(maxima_indices, maxima_df, r_bins, box, temperature) + ) distances = (distance_bins[:-1] + distance_bins[1:]) / 2 radii = (r_bins[:-1] + r_bins[1:]) / 2