Applied black formatter
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@ -114,6 +114,7 @@ def calc_gr(
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as large as possible, depending on the available memory.
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as large as possible, depending on the available memory.
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returnx (opt.): If True the x ordinate of the histogram is returned.
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returnx (opt.): If True the x ordinate of the histogram is returned.
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"""
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"""
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def gr_frame(
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def gr_frame(
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atoms_a: CoordinateFrame,
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atoms_a: CoordinateFrame,
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atoms_b: CoordinateFrame,
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atoms_b: CoordinateFrame,
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@ -434,6 +435,7 @@ def hbonds(
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else:
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else:
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return pairs[is_bond]
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return pairs[is_bond]
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def calc_cluster_sizes(frame, r_max=0.35):
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def calc_cluster_sizes(frame, r_max=0.35):
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frame_PBC, indices_PBC = pbc_points(
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frame_PBC, indices_PBC = pbc_points(
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frame, frame.box, thickness=r_max + 0.1, index=True
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frame, frame.box, thickness=r_max + 0.1, index=True
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@ -6,6 +6,7 @@ from typing import Iterable
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import pandas as pd
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import pandas as pd
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from tables import NoSuchNodeError
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from tables import NoSuchNodeError
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@dataclass(kw_only=True)
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@dataclass(kw_only=True)
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class MDSystem(abc.ABC):
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class MDSystem(abc.ABC):
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load_only_results: bool = False
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load_only_results: bool = False
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@ -89,7 +89,7 @@ def filon_fourier_transformation(
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else:
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else:
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raise NotImplementedError(
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raise NotImplementedError(
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'Invalid approximation method {}. Possible values are "linear", "stencil" '
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'Invalid approximation method {}. Possible values are "linear", "stencil" '
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'or a list of values.'
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"or a list of values."
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)
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)
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time = time.reshape(-1, 1)
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time = time.reshape(-1, 1)
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@ -498,5 +498,5 @@ def timing(function):
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time_needed = end_time - start_time
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time_needed = end_time - start_time
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print(f"Finished in {int(time_needed // 60)} min " f"{int(time_needed % 60)} s")
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print(f"Finished in {int(time_needed // 60)} min " f"{int(time_needed % 60)} s")
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return result
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return result
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return wrap
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return wrap
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