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a0ca2d8657
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6b7641f152
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6b7641f152 | ||
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cd7097ad46 |
@@ -413,7 +413,6 @@ def center_of_masses(
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) -> NDArray:
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) -> NDArray:
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if atom_indices is None:
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if atom_indices is None:
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atom_indices = list(range(len(frame)))
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atom_indices = list(range(len(frame)))
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print(type(frame))
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res_ids = frame.residue_ids[atom_indices]
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res_ids = frame.residue_ids[atom_indices]
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masses = frame.masses[atom_indices]
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masses = frame.masses[atom_indices]
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if shear:
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if shear:
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@@ -147,7 +147,8 @@ def shifted_correlation(
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num_frames = int(len(frames) * window)
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num_frames = int(len(frames) * window)
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ls = np.logspace(0, np.log10(num_frames + 1), num=points)
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ls = np.logspace(0, np.log10(num_frames + 1), num=points)
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idx = np.unique(np.int_(ls) - 1)
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idx = np.unique(np.int_(ls) - 1)
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t = np.array([frames[i].time for i in idx]) - frames[0].time
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dt = round(frames[1].time - frames[0].time, 6) # round to avoid bad floats
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t = idx * dt
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result = np.array(
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result = np.array(
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[
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[
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