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Allow user to skip read-in of error columns

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rasmusthog 2022-10-12 21:07:44 +02:00
parent c2477bfd99
commit 33012c6035
1 changed files with 25 additions and 5 deletions
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30
nafuma/xrd/refinement.py
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@ -926,24 +926,44 @@ def refine(data: dict, options={}):
def read_results(path):
def read_results(path, options={}):
default_options = {
'errors': True
}
options = aux.update_options(options=options, default_options=default_options)
results = pd.read_csv(path, delim_whitespace=True, index_col=0, header=None)
atoms = int((results.shape[1] - 24) / 10)
if options['errors']:
atoms = int((results.shape[1] - 24) / 10)
headers = [
headers = [
'r_wp', 'r_exp', 'r_p', 'r_p_dash', 'r_exp_dash', 'gof',
'vol', 'vol_err', 'mass', 'mass_err', 'wp', 'wp_err',
'a', 'a_err', 'b', 'b_err', 'c', 'c_err', 'alpha', 'alpha_err', 'beta', 'beta_err', 'gamma', 'gamma_err',
]
]
else:
atoms = int((results.shape[1] - 15) / 5)
headers = [
'r_wp', 'r_exp', 'r_p', 'r_p_dash', 'r_exp_dash', 'gof',
'vol', 'mass', 'wp',
'a', 'b', 'c', 'alpha', 'beta', 'gamma',
]
labels = ['x', 'y', 'z', 'occ', 'beq']
for i in range(atoms):
for label in labels:
headers.append(f'atom_{i+1}_{label}')
headers.append(f'atom_{i+1}_{label}_err')
if options['errors']:
headers.append(f'atom_{i+1}_{label}_err')
results.columns = headers