Van Hove - lines for displacements in planes have returns instead of setting delta_r #1

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robin · 2024-02-05T16:53:57Z

robin commented

2024-02-05 16:53:57 +00:00

if trajectory is None:
    vectors = start_frame - end_frame
else:
    vectors = displacements_without_drift(start_frame, end_frame, trajectory)
if axis == "all":
    delta_r = (vectors**2).sum(axis=1) ** 0.5
elif axis == "xy" or axis == "yx":
     return (vectors[:, [0, 1]]**2).sum(axis=1) ** 0.5    <----------------------
elif axis == "xz" or axis == "zx":
    return (vectors[:, [0, 2]]**2).sum(axis=1) ** 0.5    <----------------------
elif axis == "yz" or axis == "zy":
    return (vectors[:, [1, 2]]**2).sum(axis=1) ** 0.5    <----------------------
elif axis == "x":
    delta_r = np.abs(vectors[:, 0])

if trajectory is None: vectors = start_frame - end_frame else: vectors = displacements_without_drift(start_frame, end_frame, trajectory) if axis == "all": delta_r = (vectors**2).sum(axis=1) ** 0.5 elif axis == "xy" or axis == "yx": return (vectors[:, [0, 1]]**2).sum(axis=1) ** 0.5 <---------------------- elif axis == "xz" or axis == "zx": return (vectors[:, [0, 2]]**2).sum(axis=1) ** 0.5 <---------------------- elif axis == "yz" or axis == "zy": return (vectors[:, [1, 2]]**2).sum(axis=1) ** 0.5 <---------------------- elif axis == "x": delta_r = np.abs(vectors[:, 0])

skloth commented

2024-02-06 08:40:39 +00:00

Thanks. Made a hotfix and updated the enviroment mdevaluate/24.02

skloth closed this issue

2024-02-06 08:40:39 +00:00

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