pyTEMlib 0.2025.4.2__py3-none-any.whl → 0.2025.9.1__py3-none-any.whl

build/lib/pyTEMlib/eds_xsections.py

@@ -0,0 +1,432 @@
+"""
+Module for calculating electron ionization cross sections for EDS quantification.
+Based on the Bote & Salvat (2008, 2009) cross sections for inner shell ionization
+by electron impact.
+Also includes cascade corrections for Coster-Kronig, Auger, and fluorescence
+emission.
+Values from xraylib package are used for fluorescence yields, radiative rates,
+Coster-Kronig probabilities, and Auger yields/rates.
+References:
+- D. Bote and F. Salvat, "Calculations of inner-shell ionization by electron 
+  impact with the distorted-wave and plane-wave Born approximations","
+- Bote, David, et al. "Cross sections for ionization of K, L and M shells of 
+  atoms by impact of electrons and positrons with energies up to 1 GeV: 
+  Analytical formulas." 
+  Atomic Data and Nuclear Data Tables 95.6 (2009): 871-909. 
+- Browning, N. D., et al. "A model for calculating cross sections for electron
+  impact ionization of atoms from threshold to 10 MeV." 
+    Journal of Applied Physics 83.11 (1998): 5736-5744.
+"""
+
+import os
+
+import json
+import numpy as np
+import scipy
+
+import xraylib as xr
+
+from .config_dir import config_path
+from .utilities import elements as elements_list
+from .utilities import get_z
+
+
+def get_atomic_number(z):
+    """Returns the atomic number independent of input as a string or number"""
+    return get_z(z)
+
+line_list = []
+for _key in xr.__dict__:
+    if '_LINE' in _key:
+        line_list.append(_key.split('_')[0])
+
+shell_list = []
+for _key  in xr.__dict__:
+    if '_SHELL' in _key:
+        shell_list.append(_key.split('_')[0])
+
+auger_list = []
+for _key in xr.__dict__:
+    if '_AUGER' in _key:
+        auger_list.append(_key.split('_')[:-1])
+
+def get_bote_salvat_dict(z=0):
+    """Load the Bote & Salvat cross section data from JSON file."""
+    filename = os.path.join(config_path, 'Bote_Salvat.json')
+    x_sections = json.load(open(filename, 'r', encoding='utf-8'))
+    if z > 0:
+        return x_sections[str(z)]
+    return x_sections
+
+def bote_salvat_xsection(x_section, subshell, acceleration_energy):
+    """
+    Using Tabulated Values for electrons of: 
+    - D. Bote and F. Salvat, "Calculations of inner-shell ionization by electron 
+      impact with the distorted-wave and plane-wave Born approximations", 
+      Phys. rest_energy. A77, 042701 (2008).
+    
+    - Bote, David, et al. "Cross sections for ionization of K, L and M shells of 
+      atoms by impact of electrons and positrons with energies up to 1 GeV: 
+      Analytical formulas." 
+      Atomic Data and Nuclear Data Tables 95.6 (2009): 871-909.
+
+    Computes the inner sub-shell ionization cross section for energetic electrons. 
+    `subshell` is 1->K, 2->L₁, 3->L₂, ..., 9->M₅
+    Parameters
+    ----------
+    z : int
+        The atomic number z in the range 1:99   
+    subshell : int
+        The atomic sub-shell being ionized 1->K, 2->L₁, 3->L₂, ..., 9->M₅
+    acceleration_energy : float
+        The kinetic energy of the incident electron in eV
+    edge_energy : float
+        The edge energy of the sub-shell in eV
+
+    Returns
+    -------
+    float
+        The ionization cross section in barns
+    """
+    edge_energy = x_section['edge'][subshell-1]
+    over_voltage = acceleration_energy / edge_energy
+    if over_voltage < 1.0:
+        return
+    if over_voltage <= 16:
+        a = np.array(x_section['A'])[subshell, :]
+        opu = 1.0 / (1.0 + over_voltage)
+        ffitlo = a[0] + a[1] * over_voltage + opu*(a[2] + opu**2*(a[3] + opu**2*a[4]))
+        x_ion_e = (over_voltage - 1.0) * (ffitlo / over_voltage)**2
+    else:
+        rest_ene = 5.10998918e5  # electron rest energy in eV
+        e_0 = acceleration_energy
+        beta2 = (e_0 * (e_0 + 2.0 * rest_ene)) / ((e_0 + rest_ene)**2)
+        x = np.sqrt(e_0 * (e_0 + 2.0 * rest_ene)) / rest_ene
+        g = x_section['G'][subshell-1]
+        ffitup = ((((2.0 * np.log(x)) - beta2) * (1.0 + g[0] / x)) + g[1] + g[2]
+                  * np.sqrt(rest_ene / (e_0 + rest_ene)) + g[3] / x)
+        factr = x_section['Anlj'][subshell-1] / beta2
+        x_ion_e = ((factr * over_voltage) / (over_voltage + x_section['Be'][subshell-1])) * ffitup
+    return 4.0 * np.pi * 5.291772108e-9**2 * x_ion_e  # in barns
+
+
+def casnati_x_section(occupancy, edge_energy, beam_energy):
+    """(Casnati's equation) was found to fit cross-section data to
+    typically better than +-10% over the range 1<=Uk<=20 and 6<=Z<=79."
+    Note: This result is for K shell. L & M are much less wellcharacterized.
+    C. Powell indicated in conversation with Richie that he believed that Casnati's
+    expression was the best available for L & M also.
+    """
+    rest_energy = 5.10998918e5  # electron rest energy in eV
+    res = 0.0
+    ee = edge_energy
+    u = beam_energy / ee
+    if u > 1.0:
+        phi = 10.57 * np.exp((-1.736 / u) + (0.317 / u**2))
+        psi = np.power(ee / scipy.constants.R, -0.0318 + (0.3160 / u) + (-0.1135 / u**2))
+        i = ee / rest_energy
+        t = beam_energy / rest_energy
+        f = ((2.0 + i) / (2.0 + t)) * np.square((1.0 + t) / (1.0 + i))
+        f *= np.power(((i + t) * (2.0 + t) * np.square(1.0 + i))
+                       / ((t * (2.0 + t) * np.square(1.0 + i))
+                          + (i * (2.0 + i))), 1.5)
+        res = ((occupancy * np.sqrt((scipy.constants.value('Bohr radius')
+                                     * scipy.constants.Rydberg) / ee)
+               * f * psi * phi * np.log(u)) / u)
+    return res
+
+
+def browning_x_section(z, acceleration_energy):
+    """
+    Browning, N. D., et al. "A model for calculating cross sections for electron
+    impact ionization of atoms from threshold to 10 MeV."
+    Journal of Applied Physics 83.11 (1998): 5736-5744.
+
+    Computes the total ionization cross section for energetic electrons.
+    Parameters
+    ----------
+    z : int
+        The atomic number z in the range 1:99
+    acceleration_energy : float
+        The kinetic energy of the incident electron in eV
+
+    Returns
+    -------
+    float
+        The ionization cross section in square meters
+    """
+    e = acceleration_energy
+    x_section = (3.0e-22 * z**1.7) / (e + (0.005 * z**1.7 * np.sqrt(e))
+                              + ((0.0007 * z**2) / np.sqrt(e)))
+    return x_section
+
+
+def get_transition_dict(shell):
+    """Get the transition dictionary for a given shell."""
+    transition_dict = {}
+    for index, line in enumerate(line_list):
+        if line[:-2] == shell:
+            # lines have negative !!!!  indices in xraylib
+            transition_dict[line] = -index - 1
+    return transition_dict
+
+
+def radiation_ionization(element, shell):
+    """Radiative transitions from higher shells to the given shell"""
+    end_family = shell[0]
+    ionization = 0.0
+    for index, line in enumerate(shell_list):
+        start_family = line[0]
+        if end_family > start_family:
+            tr_dict =  get_transition_dict(line)
+            try:
+                fy = xr.FluorYield(element, index)
+                rr = xr.RadRate(element, tr_dict[line + shell])
+                ionization +=  fy * rr
+            except ValueError:
+                pass
+    return ionization
+
+
+def get_all_subshells(line_family):
+    """Get all subshells for a given line family."""
+    subshells = []
+    for subshell in shell_list:
+        if line_family[0] == subshell[0]:
+            subshells.append(subshell)
+    return subshells
+
+
+def full_auger_ionization (element, shell) :
+    """ Auger transitions from lower shells to the given shell"""
+    ionization = 0
+    for i in range(shell_list.index(shell)) :
+        ionization += auger_ionization(element, shell, shell_list[i])
+    return ionization
+
+
+def get_auger_dict(shell, lower_shell) :
+    """Get the Auger transition dictionary for a given shell and lower shell."""
+    auger_dict = {}
+    for key, item in xr.__dict__.items():
+        if '_AUGER' in key:
+            if key[:2] == lower_shell and key[3:5] == shell:
+                auger_dict[key[:7]] = item
+    return auger_dict
+
+
+def get_trans_dictionary(shell):
+    """Get the transition dictionary for a given shell."""
+    trans = {}
+    shell_group = shell[0]
+    if shell[0] == 'K':
+        return trans
+    for i in range(1, int(shell[1])):
+        trans[f"{shell_group}{i}{shell[1]}"] = xr.__dict__[f"F{shell_group}{i}{shell[1]}_TRANS"]
+    return trans
+
+
+def coster_kronic_ionization (tags, shell) :
+    """ Coster Kronig transitions 
+        For the L1, there is not coster kronig
+        transitions from higher to lower shells are added
+    """
+    element = int(tags['atomic_number'])
+
+    ionization = 0
+    if shell[0] == 'K':
+        return ionization
+    for trans, item in get_trans_dictionary(shell).items():
+        try:
+            ionization += tags[trans[:2]] * xr.CosKronTransProb(element, item)
+        except ValueError:
+            pass
+    return ionization
+
+
+def auger_ionization (element, shell, lower_shell):
+    """ Auger transitions from lower shells to the given shell"""
+    if shell == "K":
+        return 0
+    else:
+        auger_dict = get_auger_dict(shell, lower_shell)
+        try:
+            auger_yield = xr.AugerYield(element, shell_list.index(lower_shell))
+            auger_rate = 0
+            for trans in auger_dict.values():
+                try:
+                    auger_rate += xr.AugerRate(element, trans)
+                except ValueError:
+                    pass
+            return auger_rate * auger_yield
+        except ValueError:
+            return 0
+
+
+def radiation_emission(element, shell):
+    """Radiative transitions from the given shell to higher shells
+    Does not work"""
+
+    start_family = shell[0]
+    if start_family > 'M':
+        return 0.0
+    tr_dict =  get_transition_dict(shell)
+    radiation_propability  = 0.0
+    for index, line in enumerate(shell_list):
+        end_family = line[0]
+        if end_family > start_family and end_family < 'N':
+            try:
+                fluorescent_yield = xr.FluorYield(element, index)
+                rate = xr.RadRate(element, tr_dict[shell + line])
+                radiation_propability +=  fluorescent_yield * rate
+            except ValueError:
+                pass
+    return radiation_propability
+
+
+def family_ionization(tags, line_family, acceleration_energy=200000):
+    """Calculate ionization cross sections for all subshells in a line family."""
+    element_z = tags['atomic_number']
+    x_sections = get_bote_salvat_dict(z=element_z)
+    # direct
+    for subshell in get_all_subshells(line_family):
+        index = shell_list.index(subshell)
+        tags[subshell] =  bote_salvat_xsection(x_sections, index, acceleration_energy)
+    # cascade corrections
+    for subshell in get_all_subshells(line_family):
+        index = shell_list.index(subshell)
+        coster_kronig = coster_kronic_ionization (tags, subshell)
+        cascade_ionization = 1 + radiation_ionization(element_z, subshell)
+        cascade_ionization += full_auger_ionization(element_z, subshell)
+        tags[subshell] *= cascade_ionization
+        tags[subshell] += coster_kronig
+    return tags
+
+
+def get_families(spectrum):
+    """Get the line families for all elements in the spectrum."""
+    spectrum.metadata['EDS'].setdefault('GUI', {})
+    for key in spectrum.metadata['EDS']:
+        if key in ['detector', 'quantification']:
+            pass
+        elif isinstance(spectrum.metadata['EDS'][key], dict) and key in elements_list:
+            family = spectrum.metadata['EDS'][key].get('GUI', {}).get('symmetry', None)
+            if family is None:
+                if 'K-family' in spectrum.metadata['EDS'][key]:
+                    family = 'K-family'
+                elif 'L-family' in spectrum.metadata['EDS'][key]:
+                    family = 'L-family'
+                elif 'M-family' in spectrum.metadata['EDS'][key]:
+                    family = 'M-family'
+            spectrum.metadata['EDS']['GUI'][key] = {'symmetry': family}
+    return spectrum.metadata['EDS']['GUI']
+
+def quantify_cross_section(spectrum, x_section=None, mask=None):
+    """Calculate quantification for EDS spectrum with cross sections."""
+    spectrum.metadata['EDS'].setdefault('GUI', {})
+    acceleration_voltage = spectrum.metadata.get('experiment', {}).get('acceleration_voltage',
+                                                                       200000)
+    families = get_families(spectrum)
+    total = 0
+    total_amu = 0
+    for key, family in families.items():
+        if key in mask:
+            continue
+        amu = spectrum.metadata['EDS'][key]['atomic_weight']
+        intensity  = spectrum.metadata['EDS'][key][family['symmetry']].get('areal_density', 0)
+        z = get_atomic_number(key)
+        peaks = spectrum.metadata['EDS'][key][family['symmetry']].get('peaks', np.array([1]))
+        f_yield = spectrum.metadata['EDS'][key][family['symmetry']].get('fluorescent_yield',0)
+        tags = {'atomic_number':z}
+        tags = family_ionization(tags, family['symmetry'], acceleration_voltage)
+        x_sect = tags['K']*1e14 / f_yield / peaks.max()
+        # print(x_sect)
+        # x_sect = get_cross_section(x_section[str(z)], family['symmetry'],
+        #                            acceleration_voltage)*1e14/ f_yield/peaks.max()
+        spectrum.metadata['EDS']['GUI'][key]['cross_section'] = x_sect
+        spectrum.metadata['EDS']['GUI'][key]['composition_counts'] = intensity*x_sect
+        # print(key, ' - ', family['symmetry'], intensity,  x_sect,  f_yield, peaks.max())
+
+        total += intensity * x_sect
+        total_amu += intensity * x_sect * amu
+
+    for key, family in families.items():
+        if key in mask:
+            continue
+        amu = spectrum.metadata['EDS'][key]['atomic_weight']
+        intensity  = spectrum.metadata['EDS'][key][family['symmetry']].get('areal_density', 0)
+        x_sect = spectrum.metadata['EDS']['GUI'][key]['cross_section']
+        spectrum.metadata['EDS']['GUI'][key] = {'atom%': intensity*x_sect/total,
+                                                'weight%': intensity*x_sect*amu/total}
+        out_text = f"{key:2}: {intensity*x_sect/total*100:.2f} at% "
+        out_text += f"{intensity*x_sect*amu/total_amu*100:.2f} wt%"
+        print(out_text)
+
+
+def quantification_k_factors(spectrum, mask=None):
+    """Calculate quantification for EDS spectrum with k-factors."""
+    tags = {}
+    if not isinstance(mask, list) or mask is None:
+        mask = []
+    atom_sum = 0.
+    weight_sum  = 0.
+    spectrum.metadata['EDS'].setdefault('GUI', {})
+    for key in spectrum.metadata['EDS']:
+        intensity = 0.
+        k_factor = 0.
+        if key in mask + ['detector', 'quantification']:
+            pass
+        elif isinstance(spectrum.metadata['EDS'][key], dict) and key in elements_list:
+            family = spectrum.metadata['EDS'][key].get('GUI', {}).get('symmetry', None)
+            if family is None:
+                if 'K-family' in spectrum.metadata['EDS'][key]:
+                    family = 'K-family'
+                elif 'L-family' in spectrum.metadata['EDS'][key]:
+                    family = 'L-family'
+                elif 'M-family' in spectrum.metadata['EDS'][key]:
+                    family = 'M-family'
+            spectrum.metadata['EDS']['GUI'][key] = {'symmetry': family}
+
+            intensity = spectrum.metadata['EDS'][key][family]['areal_density']  # /peaks_max
+            k_factor = spectrum.metadata['EDS'][key][family]['k_factor']
+            atomic_weight = spectrum.metadata['EDS'][key]['atomic_weight']
+            tags[key] =  {'atom%': intensity*k_factor/ atomic_weight,
+                          'weight%': (intensity*k_factor) ,
+                          'k_factor': k_factor,
+                          'intensity': intensity}
+            atom_sum += intensity*k_factor/ atomic_weight
+            weight_sum += intensity*k_factor
+        tags['sums'] = {'atom%': atom_sum, 'weight%': weight_sum}
+
+    spectrum.metadata['EDS']['quantification'] = tags
+    eds_dict = spectrum.metadata['EDS']
+    for key in eds_dict['quantification']:
+        if key != 'sums':
+            tags = eds_dict['quantification']
+            out_string = f"{key:2}: {tags[key]['atom%']/tags['sums']['atom%']*100:.2f} at%"
+            out_string += f" {tags[key]['weight%']/tags['sums']['weight%']*100:.2f} wt%"
+            if key in eds_dict['GUI']:
+                eds_dict['GUI'][key]['atom%'] = tags[key]['atom%']/tags['sums']['atom%']*100
+                eds_dict['GUI'][key]['weight%'] = tags[key]['weight%']/tags['sums']['weight%']*100
+                print(out_string)
+    print('excluded from quantification ', mask)
+
+    return tags
+
+
+def get_emission (element, line_family, accelerating_energy=200000):
+    """Calculate the total emission for a given element and line family."""
+    element_z = get_z(element)
+    tags = {element:{'atomic_number': element_z}}
+    family_ionization(tags[element], line_family, accelerating_energy)
+
+    tags[element][f'{line_family}_emission'] = 0.
+    for line in shell_list:
+        if line_family in line:
+            print(line, radiation_emission(element_z, line))
+            print('emission', tags[element][line] * radiation_emission(element_z, line))
+            tags[element][f'{line_family}_emission'] += (tags[element][line]
+                                                         * radiation_emission(element_z, line))
+    # tags[element][f'{line_family}_emission']
+
+    return tags

build/lib/pyTEMlib/eels_tools/__init__.py

@@ -0,0 +1,44 @@
+"""
+eels_tools - A collection of tools to analyze EELS data
+Model based quantification of electron energy-loss data
+part of pyTEMlib
+Copyright by Gerd Duscher
+seperated into different files 09/2025
+"""
+from ..utilities import major_edges, all_edges, first_close_edges, elements
+from ..utilities import get_wave_length, effective_collection_angle, set_default_metadata
+from ..utilities import lorentz, gauss, get_x_sections, get_z, get_spectrum
+
+from .zero_loss_tools import zero_loss_function, get_resolution_functions
+from .zero_loss_tools import get_zero_loss_energy, shift_energy, align_zero_loss
+
+from .low_loss_tools import drude_simulation, kroeger_core
+from .low_loss_tools import get_plasmon_losses, drude, drude_lorentz
+from .low_loss_tools import energy_loss_function, angle_correction, fit_plasmon
+from .low_loss_tools import fit_multiple_scattering, multiple_scattering
+from .low_loss_tools import inelastic_mean_free_path, model3, add_peaks
+
+from .peak_fit_tools import model_smooth, gaussian_mixture_model, find_peaks, find_maxima
+from .peak_fit_tools import sort_peaks
+
+from .core_loss_tools import make_cross_sections, fit_edges2, power_law_background
+from .core_loss_tools import list_all_edges, find_all_edges, find_associated_edges
+from .core_loss_tools import find_white_lines, find_edges, assign_likely_edges
+from .core_loss_tools import auto_id_edges, identify_edges, add_element_to_dataset
+from .core_loss_tools import fit_dataset, auto_chemical_composition, make_edges
+from .core_loss_tools import cl_model, core_loss_model, fit_edges, xsec_xrpa
+
+
+__all__ = ['major_edges', 'all_edges', 'first_close_edges', 'elements', 'get_wave_length',
+           'effective_collection_angle', 'set_default_metadata', 'lorentz', 'gauss',
+           'get_x_sections', 'get_z', 'get_spectrum', 'zero_loss_function',
+           'get_resolution_functions', 'get_zero_loss_energy', 'shift_energy', 'align_zero_loss',
+           'drude_simulation', 'kroeger_core','get_plasmon_losses', 'drude', 'drude_lorentz',
+           'energy_loss_function', 'angle_correction', 'fit_plasmon', 'fit_multiple_scattering', 
+           'multiple_scattering', 'inelastic_mean_free_path', 'model3', 'add_peaks',
+           'model_smooth', 'gaussian_mixture_model', 'find_peaks', 'find_maxima', 'sort_peaks',
+           'make_cross_sections', 'fit_edges2', 'power_law_background', 'list_all_edges',
+           'find_all_edges', 'find_associated_edges', 'find_white_lines', 'find_edges',
+           'assign_likely_edges', 'auto_id_edges', 'identify_edges', 'add_element_to_dataset',
+           'fit_dataset', 'auto_chemical_composition', 'make_edges', 'cl_model', 'core_loss_model',
+           'fit_edges', 'xsec_xrpa']