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Add possibilty to append ion count

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rasmusvt 2022-10-23 20:24:59 +02:00
parent 686ef6ce28
commit adfed84526
1 changed files with 14 additions and 9 deletions
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23
nafuma/electrochemistry/io.py
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@ -126,17 +126,18 @@ def process_batsmall_data(df, options=None):
Output: Output:
cycles: A list with cycles: A list with
''' '''
required_options = ['splice_cycles', 'molecular_weight', 'reverse_discharge', 'units']
default_options = { default_options = {
'splice_cycles': False, 'splice_cycles': False,
'append': False, # Add max of ions and specific_capacity of previous run #TODO Generalise
'append_gap': 0, # Add a gap between cyclces - only used if append == True.
'molecular_weight': None, 'molecular_weight': None,
'reverse_discharge': False, 'reverse_discharge': False,
'units': None} 'units': None,
}
aux.update_options(options=options, required_options=required_options, default_options=default_options) aux.update_options(options=options, default_options=default_options)
options['kind'] = 'batsmall' options['kind'] = 'batsmall'
# Complete set of new units and get the units used in the dataset, and convert values in the DataFrame from old to new. # Complete set of new units and get the units used in the dataset, and convert values in the DataFrame from old to new.
@ -171,6 +172,9 @@ def process_batsmall_data(df, options=None):
sub_df.loc[dchg_mask, 'current'] *= -1 sub_df.loc[dchg_mask, 'current'] *= -1
sub_df.loc[dchg_mask, 'specific_capacity'] *= -1 sub_df.loc[dchg_mask, 'specific_capacity'] *= -1
sub_df.loc[dchg_mask, 'ions'] *= -1
chg_df = sub_df.loc[chg_mask] chg_df = sub_df.loc[chg_mask]
dchg_df = sub_df.loc[dchg_mask] dchg_df = sub_df.loc[dchg_mask]
@ -179,8 +183,11 @@ def process_batsmall_data(df, options=None):
if chg_df.empty and dchg_df.empty: if chg_df.empty and dchg_df.empty:
continue continue
chg_df['reaction_coordinate'] = chg_df['time'] * np.abs(chg_df['current'].mean()) if options['append']:
dchg_df['reaction_coordinate'] = dchg_df['time'] * np.abs(dchg_df['current'].mean()) if cycles:
chg_df.loc[chg_mask, 'ions'] += cycles[-1][1]['ions'].max() + options['append_gap']
dchg_df.loc[dchg_mask, 'ions'] += chg_df['ions'].max() + options['append_gap']
if options['reverse_discharge']: if options['reverse_discharge']:
max_capacity = dchg_df['capacity'].max() max_capacity = dchg_df['capacity'].max()
@ -549,8 +556,6 @@ def add_columns(df, options):
molecular_weight = options['molecular_weight'] * unit_tables.mass()['g'].loc[options['old_units']['mass']] molecular_weight = options['molecular_weight'] * unit_tables.mass()['g'].loc[options['old_units']['mass']]
print(options['old_units']['capacity'], options['old_units']['mass'])
df["IonsExtracted"] = (df[f'C [{options["old_units"]["capacity"]}/{options["old_units"]["mass"]}]'] * molecular_weight)/f df["IonsExtracted"] = (df[f'C [{options["old_units"]["capacity"]}/{options["old_units"]["mass"]}]'] * molecular_weight)/f