def get_edges_near_energy(energy, width=10):
"""Find edges near a given energy that are within the given energy
window.
Parameters
----------
energy : float
Energy to search, in eV
width : float
Width of window, in eV, around energy in which to find nearby
energies, i.e. a value of 1 eV (the default) means to
search +/- 0.5 eV. The default is 10.
Returns
-------
edges : list
All edges that are within the given energy window, sorted by
energy difference to the given energy.
"""
if width < 0:
raise ValueError("Provided width needs to be >= 0.")
Emin, Emax = energy - width/2, energy + width/2
# find all subshells that have its energy within range
valid_edges = []
for element, element_info in elements_db.items():
try:
for shell, shell_info in element_info[
'Atomic_properties']['Binding_energies'].items():
if shell[-1] != 'a' and \
Emin <= shell_info['onset_energy (eV)'] <= Emax:
subshell = '{}_{}'.format(element, shell)
Ediff = np.abs(shell_info['onset_energy (eV)'] - energy)
valid_edges.append((subshell, Ediff))
except KeyError:
continue
# Sort by energy difference and return only the edges
edges = [edge for edge, _ in sorted(valid_edges, key=lambda x: x[1])]
return edges
def get_xray_lines_near_energy(energy, width=0.2, only_lines=None):
"""Find xray lines near a specific energy, more specifically all xray lines
that satisfy only_lines and are within the given energy window width around
the passed energy.
Parameters
----------
energy : float
Energy to search near in keV
width : float
Window width in keV around energy in which to find nearby energies,
i.e. a value of 0.2 keV (the default) means to search +/- 0.1 keV.
only_lines :
If not None, only the given lines will be added (eg. ('a','Kb')).
Returns
-------
List of xray-lines sorted by energy difference to given energy.
"""
only_lines = _parse_only_lines(only_lines)
valid_lines = []
E_min, E_max = energy - width / 2., energy + width / 2.
for element, el_props in elements_db.items():
# Not all elements in the DB have the keys, so catch KeyErrors
try:
lines = el_props['Atomic_properties']['Xray_lines']
except KeyError:
continue
for line, l_props in lines.items():
if only_lines and line not in only_lines:
continue
line_energy = l_props['energy (keV)']
if E_min <= line_energy <= E_max:
# Store line in Element_Line format, and energy difference
valid_lines.append(
(element + "_" + line, np.abs(line_energy - energy)))
# Sort by energy difference, but return only the line names
return [line for line, _ in sorted(valid_lines, key=lambda x: x[1])]
def get_xray_lines_near_energy(energy, width=0.2, only_lines=None):
"""Find xray lines near a specific energy, more specifically all xray lines
that satisfy only_lines and are within the given energy window width around
the passed energy.
Parameters
----------
energy : float
Energy to search near in keV
width : float
Window width in keV around energy in which to find nearby energies,
i.e. a value of 0.2 keV (the default) means to search +/- 0.1 keV.
only_lines :
If not None, only the given lines will be added (eg. ('a','Kb')).
Returns
-------
List of xray-lines sorted by energy difference to given energy.
"""
only_lines = _parse_only_lines(only_lines)
valid_lines = []
E_min, E_max = energy - width / 2., energy + width / 2.
for element, el_props in elements_db.items():
# Not all elements in the DB have the keys, so catch KeyErrors
try:
lines = el_props['Atomic_properties']['Xray_lines']
except KeyError:
continue
for line, l_props in lines.items():
if only_lines and line not in only_lines:
continue
line_energy = l_props['energy (keV)']
if E_min <= line_energy <= E_max:
# Store line in Element_Line format, and energy difference
valid_lines.append((element + "_" + line,
np.abs(line_energy - energy)))
# Sort by energy difference, but return only the line names
return [line for line, _ in sorted(valid_lines, key=lambda x: x[1])]
def get_edges_near_energy(energy, width=10, only_major=False, order='closest'):
"""Find edges near a given energy that are within the given energy
window.
Parameters
----------
energy : float
Energy to search, in eV
width : float
Width of window, in eV, around energy in which to find nearby
energies, i.e. a value of 10 eV (the default) means to
search +/- 5 eV. The default is 10.
only_major : bool
Whether to show only the major edges. The default is False.
order : str
Sort the edges, if 'closest', return in the order of energy difference,
if 'ascending', return in ascending order, similarly for 'descending'
Returns
-------
edges : list
All edges that are within the given energy window, sorted by
energy difference to the given energy.
"""
if width < 0:
raise ValueError("Provided width needs to be >= 0.")
if order not in ('closest', 'ascending', 'descending'):
raise ValueError("order needs to be 'closest', 'ascending' or "
"'descending'")
Emin, Emax = energy - width / 2, energy + width / 2
# find all subshells that have its energy within range
valid_edges = []
for element, element_info in elements_db.items():
try:
for shell, shell_info in element_info['Atomic_properties'][
'Binding_energies'].items():
if only_major:
if shell_info['relevance'] != 'Major':
continue
if shell[-1] != 'a' and \
Emin <= shell_info['onset_energy (eV)'] <= Emax:
subshell = '{}_{}'.format(element, shell)
Ediff = np.abs(shell_info['onset_energy (eV)'] - energy)
valid_edges.append(
(subshell, shell_info['onset_energy (eV)'], Ediff))
except KeyError:
continue
# Sort according to 'order' and return only the edges
if order == 'closest':
edges = [
edge for edge, _, _ in sorted(valid_edges, key=lambda x: x[2])
]
elif order == 'ascending':
edges = [
edge for edge, _, _ in sorted(valid_edges, key=lambda x: x[1])
]
elif order == 'descending':
edges = [
edge for edge, _, _ in sorted(
valid_edges, key=lambda x: x[1], reverse=True)
]
return edges
