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Extend save / load functions to include e0

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This commit is contained in:
rasmusvt 2022-08-16 11:16:20 +02:00
parent 0a6d682649
commit 24a7b12299
1 changed files with 37 additions and 3 deletions
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40
nafuma/xanes/io.py
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@ -236,19 +236,53 @@ def save_data(data: dict, options={}) -> None:
aux.write_log(message=f'File already exists and overwrite disabled. Exiting without saving...', options=options)
return None
data['xanes_data'].to_csv(os.path.join(options['save_folder'], options['filename']), sep='\t', index=False)
with open(os.path.join(options['save_folder'], options['filename']), 'w') as f:
if 'e0_diff' in data.keys():
f.write(f'# Number of header lines: {len(data["path"])+1} \n')
for i, (path, e0) in enumerate(data['e0_diff'].items()):
f.write(f'# Scan_{i} \t {e0} \n')
else:
f.write(f'# Number of header lines: {1}')
data['xanes_data'].to_csv(f, sep='\t', index=False)
#data['xanes_data'].to_csv(os.path.join(options['save_folder'], options['filename']), sep='\t', index=False)
def load_data(data: dict, options={}) -> dict:
def load_data(path: str) -> dict:
# FIXME Let this function be called by read_data() if some criterium is passed
data = {}
data['xanes_data'] = pd.read_csv(data['path'], sep='\t')
with open(path, 'r') as f:
line = f.readline()
header_lines = int(line.split()[-1])
if header_lines > 1:
edge_positions = []
line = f.readline()
while line[0] == '#':
edge_positions.append(line.split()[-1])
line = f.readline()
data['xanes_data'] = pd.read_csv(path, sep='\t', skiprows=header_lines)
data['path'] = data['xanes_data'].columns.to_list()
data['path'].remove('ZapEnergy')
if header_lines > 1:
data['e0_diff'] = {}
for path, edge_position in zip(data['path'], edge_positions):
data['e0_diff'][path] = edge_position
return data