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explanation of why figdir is a kwarg at top level of dihedrals module…
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… but a positional argument elsewhere - workflows base **kwargs, issue #244, see in-line comment in dihedrals.py
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cadeduckworth committed Apr 15, 2023
1 parent a25c97d commit 9175fda
Showing 1 changed file with 9 additions and 1 deletion.
10 changes: 9 additions & 1 deletion mdpow/workflows/dihedrals.py
Original file line number Diff line number Diff line change
Expand Up @@ -710,7 +710,15 @@ def plot_dihedral_violins(df, resname, mol, ab_pairs, figdir, molname=None,

return None

def automated_dihedral_analysis(dirname, figdir, resname,
#figdir=None is a temporary way to satisfy
#workflows base tests until issue #244 is resolved
#because it currently uses a **kwargs convention and the
#positional argument figdir will not carry over nicely,
#or requires changes that will result in wasted time

#for this current version, figdir is required and will
#cause issues if not specified
def automated_dihedral_analysis(dirname, figdir=None, resname,
df_save_dir=None, molname=None,
SMARTS=SMARTS_DEFAULT, plot_pdf_width=PLOT_WIDTH_DEFAULT,
dataframe=None, padding=45, width=0.9,
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