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Cleaned up imports and renamed T to temperature

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This commit is contained in:
Sebastian Kloth 2024-01-16 13:36:56 +01:00
parent cf865930a5
commit 5d16c7de5e
1 changed files with 4 additions and 5 deletions
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src/mdevaluate/extra/free_energy_landscape.py
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@ -1,13 +1,10 @@
from functools import partial from functools import partial
import os.path
import numpy as np import numpy as np
from numpy.typing import ArrayLike, NDArray from numpy.typing import ArrayLike, NDArray
from numpy.polynomial.polynomial import Polynomial as Poly from numpy.polynomial.polynomial import Polynomial as Poly
import math import math
import scipy
from scipy.spatial import KDTree from scipy.spatial import KDTree
import cmath
import pandas as pd import pandas as pd
import multiprocessing as mp import multiprocessing as mp
@ -171,7 +168,7 @@ def distance_resolved_energies(
distance_bins: ArrayLike, distance_bins: ArrayLike,
r_bins: ArrayLike, r_bins: ArrayLike,
box: NDArray, box: NDArray,
T: float, temperature: float,
) -> pd.DataFrame: ) -> pd.DataFrame:
results = [] results = []
for i in range(len(distance_bins) - 1): for i in range(len(distance_bins) - 1):
@ -182,7 +179,9 @@ def distance_resolved_energies(
* (maxima_df["maxima"] == True) * (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 distances = (distance_bins[:-1] + distance_bins[1:]) / 2
radii = (r_bins[:-1] + r_bins[1:]) / 2 radii = (r_bins[:-1] + r_bins[1:]) / 2