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updated docstring
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‎CodeEntropy/levels/axes.py‎

Lines changed: 6 additions & 6 deletions
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@@ -77,23 +77,23 @@ def get_residue_axes(
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heavy atom + bonded hydrogens.
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* Set translational axes equal to rotational axes (as per the original
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code convention).
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- If bonded to only one other residue:
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* Translational axes are principal axes of data_container.
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* Find edge heavy atom (i.e. heavy atoms bonded to neighbour residue).
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Find all heavy atoms bonded to edge heavy atom and compute their average
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position. Find all other heavy atoms in residue and compute their average
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position.The three points are now used to obtain determine residue
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rotational axes. (see get_residue_custom_axes)
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Compute a custom MOI, using heavy atom positions and
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heavy atom + hydrogen masses.
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rotational axes. (see get_residue_custom_axes) Compute a custom MOI,
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using heavy atom positions and heavy atom + hydrogen masses.
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- If bonded to at least two other residues:
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* Translational axes are principal axes of data_container.
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* Find edge heavy atoms (i.e. heavy atoms bonded to neighbour residues)
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and find the shortest chain between them: the backbone. Edge
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atoms + backbone COM are used to determine residue rotational axes.
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(see get_residue_custom_axes).
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Compute a custom MOI, using heavy atom positions and
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heavy atom + hydrogen masses.
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(see get_residue_custom_axes). Compute a custom MOI, using heavy
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atom positions and heavy atom + hydrogen masses.
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Args:
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data_container (MDAnalysis.Universe or AtomGroup):

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