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Adjusted van_hove_self to better work with shifted_correlation

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Sebastian Kloth 2023-12-18 17:02:22 +01:00
parent e91defdc7a
commit 21dcc7641b
1 changed files with 2 additions and 2 deletions
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src/mdevaluate/correlation.py
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@ -264,8 +264,8 @@ def van_hove_self(
else: else:
raise ValueError('Parameter axis has to be ether "all", "x", "y", or "z"!') raise ValueError('Parameter axis has to be ether "all", "x", "y", or "z"!')
hist = np.histogram(delta_r, bins, range=(bins[0], bins[-1]))[0] hist = np.histogram(delta_r, bins, range=(bins[0], bins[-1]))[0]
r = (bins[1:] + bins[:-1]) / 2 hist = hist / (bins[1:] - bins[:-1])
return r, hist / len(start_frame) return hist / len(start_frame)
def van_hove_distinct( def van_hove_distinct(