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Add Fe and Co to find_element and refactor

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rasmusvt 2022-06-15 13:44:42 +02:00
parent 7676bd06af
commit d88a302d2a
1 changed files with 22 additions and 9 deletions
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25
nafuma/xanes/calib.py
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@ -11,13 +11,26 @@ from scipy.signal import savgol_filter
##Better to make a new function that loops through the files, and performing the split_xanes_scan on
#Trying to make a function that can decide which edge it is based on the first ZapEnergy-value
def finding_edge(df):
#FIXME add Fe and Co
if 5.9 < df["ZapEnergy"][0] < 6.5:
def find_element(data: dict) -> str:
''' Takes the data dictionary and determines based on the start value of the ZapEnergy-column which element the edge is from.'''
element_energy_intervals = {
'Mn': [5.9, 6.5],
'Fe': [7.0, 7.2],
'Co': [7.6, 7.8],
'Ni': [8.0, 8.6]
}
if element_energy_intervals['Mn'][0] < data['xanes_data']["ZapEnergy"][0] < element_energy_intervals['Mn'][1]:
edge = 'Mn'
return(edge)
if 8.0 < df["ZapEnergy"][0] < 8.6:
elif element_energy_intervals['Co'][0] < data['xanes_data']["ZapEnergy"][0] < element_energy_intervals['Fe'][1]:
edge = 'Fe'
elif element_energy_intervals['Co'][0] < data['xanes_data']["ZapEnergy"][0] < element_energy_intervals['Co'][1]:
edge = 'Co'
elif element_energy_intervals['Ni'][0] < data['xanes_data']["ZapEnergy"][0] < element_energy_intervals['Ni'][1]:
edge = 'Ni'
return(edge)
def pre_edge_subtraction(path, options={}):
@ -31,7 +44,7 @@ def pre_edge_subtraction(path, options={}):
filenames = xas.io.get_filenames(path)
df= xas.io.put_in_dataframe(path)
edge=finding_edge(df)
edge=find_element(df)
#Defining the end of the region used to define the background, thus start of the edge