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added parameter to setup_df
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paobtorres committed Mar 8, 2024
1 parent bac03f1 commit 249da23
Showing 1 changed file with 4 additions and 1 deletion.
5 changes: 4 additions & 1 deletion pyMBE.py
Original file line number Diff line number Diff line change
Expand Up @@ -2010,7 +2010,9 @@ def read_pmb_df (self,filename):
if filename[-3:] != "csv":
raise ValueError("Only files with CSV format are supported")
df = self.pd.read_csv (filename,header=[0, 1], index_col=0)

columns_names = self.setup_df()
print (columns_names)
df.columns = columns_names
self.df=df
return df
Expand Down Expand Up @@ -2633,7 +2635,8 @@ def setup_df (self):
('state_two','charge'),
('sequence',''),
('bond_object',''),
('parameters_of_the_potential','')
('parameters_of_the_potential',''),
('l0','')
])

self.df = self.pd.DataFrame (columns = columns_names)
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