#!/usr/bin/env python
# -*- coding: utf-8 -*-
"""
.. py:currentmodule:: pymcxray.AtomData
.. moduleauthor:: Hendrix Demers <hendrix.demers@mail.mcgill.ca>
MCXRay atom data.
"""
###############################################################################
# Copyright 2017 Hendrix Demers
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
###############################################################################
# Standard library modules.
# Third party modules.
# Local modules.
# Project modules
# Globals and constants variables.
SHELL_K = "K"
SHELL_L3 = "L3"
SHELL_M5 = "M5"
_NUMBER_SHELLS = 5
_NUMBER_LINES = 9
_NUMBER_ATOMS = 96
ATOM_SHELL_NAMES = ["Shell K", "Shell L", "Shell M", "Shell N", "Shell O"]
ATOM_LINE_NAMES = ["Line Ka1", "Line Ka2", "Line Kb1", "Line Kb2", "Line La ", "Line Lb1", "Line Lb2", "Line Lg ",
"Line Ma "]
ATOM_NAMES = ["Hydrogen", "Helium", "Lithium", "Beryllium", "Boron", "Carbon", "Nitrogen", "Oxygen", "Fluorine", "Neon",
"Sodium", "Magnesium", "Aluminium", "Silicon", "Phosphorus", "Sulfur", "Chlorine", "Argon", "Potassium",
"Calcium",
"Scandium", "Titanium", "Vanadium", "Chromium", "Manganese", "Iron", "Cobalt", "Nickel", "Copper", "Zinc",
"Gallium", "Germanium", "Arsenic", "Selenium", "Bromine", "Krypton", "Rubidium", "Strontium", "Yttrium",
"Zirconium",
"Niobium", "Molybdenum", "Technetium", "Ruthenium", "Rhodium", "Palladium", "Silver", "Cadmium", "Indium",
"Tin",
"Antimony", "Tellurium", "Iodine", "Xenon", "Cesium", "Barium", "Lanthanum", "Cerium", "Praseodymium",
"Neodymium",
"Prometheum", "Samarium", "Europium", "Gadolinium", "Terbium", "Dysprosium", "Holmium", "Erbium",
"Thulium", "Ytterbium",
"Lutetium", "Hafnium", "Tantalum", "Tungsten", "Rhenium", "Osmium", "Iridium", "Platinum", "Gold",
"Mercury",
"Thallium", "Lead", "Bismuth", "Polonium", "Astatine", "Radon", "Francium", "Radium", "Actinium",
"Thorium",
"Protactinium", "Uranium", "Neptunium", "Plutonium", "Americium", "Curium"]
ATOM_SYMBOLS = ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne",
"Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca",
"Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn",
"Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr",
"Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn",
"Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd",
"Pm", "Sm", "Eu", "Gd", "Td", "Dy", "Ho", "Er", "Tm", "Yb",
"Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg",
"Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th",
"Pa", "U", "Np", "Pu", "Am", "Cm"]
ATOM_WEIGHTS = [1.008, 4.003, 6.940, 9.010, 10.81, 12.01, 14.01, 16.00, 19.00, 20.18,
22.99, 24.31, 26.98, 28.09, 30.97, 32.06, 35.45, 39.95, 39.10, 40.08,
44.96, 47.90, 50.94, 52.00, 54.94, 55.85, 58.93, 58.71, 63.55, 65.37,
69.72, 72.59, 74.92, 78.96, 79.90, 83.80, 85.47, 87.62, 88.91, 91.22,
92.91, 95.94, 98.91, 101.07, 102.91, 106.4, 107.87, 112.40, 114.82, 118.69,
121.75, 127.60, 126.90, 131.30, 132.90, 137.34, 138.91, 140.12, 140.91, 144.24,
145.0, 150.35, 151.96, 157.25, 158.92, 162.50, 164.93, 167.26, 168.93, 173.04,
174.97, 178.49, 180.95, 183.95, 186.20, 190.20, 192.20, 195.09, 196.97, 200.59,
204.37, 207.19, 208.98, 209.0, 210.0, 222.0, 223.0, 226.0, 227.0, 232.0,
231.0, 238.0, 237.0, 244.0, 243.0, 247.0]
# Density in g/cm3.
ATOM_MASS_DENSITY_g_cm3 = [0.071, 0.126, 0.53, 1.85, 2.34, 2.26, 0.81, 1.14, 1.505, 1.2,
0.97, 1.74, 2.7, 2.33, 1.82, 2.07, 1.56, 1.4, 0.86, 1.55,
3.0, 4.51, 6.1, 7.19, 7.43, 7.86, 8.9, 8.9, 8.96, 7.14,
5.91, 5.32, 5.72, 4.79, 3.12, 2.6, 1.53, 2.6, 4.47, 6.49,
8.4, 10.2, 11.5, 12.2, 12.4, 12.0, 10.5, 8.65, 7.31, 7.3,
6.62, 6.24, 4.94, 3.06, 1.9, 3.5, 6.17, 6.67, 6.77, 7.0,
0.0, 7.54, 5.26, 7.89, 8.27, 8.54, 8.8, 9.05, 9.33, 6.98,
9.84, 13.1, 16.6, 19.3, 21.0, 22.6, 22.5, 21.4, 19.3, 13.6,
11.85, 11.4, 9.8, 9.2, 0.0, 9.91, 0.0, 5.0, 10.07, 11.7,
15.4, 18.9, 20.4, 19.8, 13.6, 13.511]
# Ionization energy of K shell in keV.
ATOM_ION_ENERGY_SHELL_K_keV = [0.014, 0.025, 0.055, 0.116, 0.192, 0.283, 0.339, 0.531, 0.687, 0.874,
1.080, 1.303, 1.559, 1.838, 2.142, 2.470, 2.819, 3.203, 3.607, 4.038,
4.496, 4.964, 5.463, 5.988, 6.537, 7.111, 7.709, 8.331, 8.980, 9.660,
10.368, 11.103, 11.863, 12.652, 13.475, 14.323, 15.201, 16.106, 17.037, 17.998,
18.987, 20.022, 21.054, 22.118, 23.224, 24.347, 25.517, 26.712, 27.928, 29.190,
30.486, 31.809, 33.164, 34.579, 35.959, 37.410, 38.931, 40.449, 41.998, 43.571,
45.207, 46.846, 48.515, 50.229, 51.998, 53.789, 55.615, 57.483, 59.335, 61.303,
63.304, 65.313, 67.400, 69.508, 71.662, 73.860, 76.097, 78.379, 80.713, 83.106,
85.517, 88.001, 90.521, 93.112, 95.740, 98.418, 101.147, 103.927, 106.759, 109.630,
112.581, 115.591, 118.619, 121.720, 124.876, 128.088]
# Ionization energy of L3 shell in keV.
ATOM_ION_ENERGY_SHELL_L3_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.022,
0.034, 0.049, 0.072, 0.098, 0.128, 0.163, 0.202, 0.245, 0.294, 0.349,
0.406, 0.454, 0.512, 0.574, 0.639, 0.708, 0.779, 0.853, 0.933, 1.022,
1.117, 1.217, 1.323, 1.434, 1.552, 1.675, 1.806, 1.941, 2.079, 2.220,
2.374, 2.523, 2.677, 2.837, 3.002, 3.172, 3.352, 3.538, 3.729, 3.928,
4.132, 4.341, 4.559, 4.782, 5.011, 5.247, 5.489, 5.729, 5.968, 6.215,
6.466, 6.721, 6.983, 7.252, 7.519, 7.850, 8.074, 8.364, 8.652, 8.943,
9.241, 9.556, 9.876, 10.198, 10.531, 10.869, 11.211, 11.559, 11.919, 12.285,
12.657, 13.044, 13.424, 13.817, 14.215, 14.618, 15.028, 15.442, 15.865, 16.296,
16.731, 17.163, 17.614, 18.066, 18.525, 18.990]
# Ionization energy of M5 shell in keV.
ATOM_ION_ENERGY_SHELL_M5_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.832, 0.883, 0.931, 0.978,
1.027, 1.080, 1.130, 1.185, 1.241, 1.295, 1.351, 1.409, 1.467, 1.528,
1.588, 1.661, 1.743, 1.814, 1.890, 1.967, 2.048, 2.133, 2.220, 2.313,
2.406, 2.502, 2.603, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 3.325,
3.442, 3.545, 0.0, 0.0, 0.0, 0.0]
# Characteristic energies of the lines.
ATOM_XRAY_ENERGY_Ka_keV = [0.0, 0.0, 0.0, 0.109, 0.183, 0.277, 0.392, 0.525, 0.677, 0.849,
1.041, 1.254, 1.487, 1.740, 2.014, 2.308, 2.622, 2.958, 3.314, 3.692,
4.091, 4.511, 4.952, 5.415, 5.899, 6.404, 6.930, 7.478, 8.048, 8.639,
9.252, 9.886, 10.544, 11.181, 11.924, 12.649, 13.395, 14.165, 14.958, 15.775,
16.615, 17.479, 18.367, 19.279, 20.21, 21.18, 22.16, 23.17, 24.21, 25.27,
26.36, 27.47, 28.61, 29.78, 30.97, 32.19, 33.44, 34.72, 36.03, 37.36,
38.72, 40.12, 41.54, 42.996, 44.48, 45.998, 47.55, 49.13, 50.74, 52.39,
54.07, 54.61, 57.53, 59.32, 61.14, 63.00, 64.90, 66.83, 66.99, 70.82,
72.87, 74.97, 77.11, 79.29, 81.52, 83.78, 86.10, 88.47, 90.88, 93.35,
95.87, 98.44, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Ka1_keV = [0.0, 0.0, 0.052, 0.110, 0.185, 0.282, 0.392, 0.523, 0.677, 0.851,
1.041, 1.254, 1.487, 1.740, 2.015, 2.308, 2.622, 2.957, 3.313, 3.691,
4.090, 4.510, 4.952, 5.414, 5.898, 6.403, 6.930, 7.477, 8.047, 8.638,
9.251, 9.885, 10.543, 11.221, 11.923, 12.648, 13.394, 14.164, 14.957, 15.774,
16.614, 17.478, 18.410, 19.278, 20.214, 21.175, 22.162, 23.172, 24.207, 25.270,
26.357, 27.471, 28.610, 29.802, 30.970, 32.191, 33.440, 34.717, 36.023, 37.359,
38.649, 40.124, 41.529, 42.983, 44.470, 45.985, 47.528, 49.099, 50.730, 52.360,
54.063, 55.757, 57.524, 59.310, 61.131, 62.991, 64.886, 66.820, 68.794, 70.821,
72.860, 74.957, 77.097, 79.296, 81.525, 83.800, 86.119, 88.485, 90.894, 93.334,
95.851, 98.428, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Ka2_keV = [0.0, 0.0, 0.052, 0.110, 0.185, 0.282, 0.392, 0.523, 0.677, 0.851,
1.041, 1.254, 1.486, 1.739, 2.014, 2.306, 2.621, 2.955, 3.310, 3.688,
4.085, 4.504, 4.944, 5.405, 5.877, 6.390, 6.915, 7.460, 8.027, 8.615,
9.234, 9.854, 10.507, 11.181, 11.877, 12.597, 13.335, 14.097, 14.882, 15.690,
16.520, 17.373, 18.328, 19.142, 20.072, 21.018, 21.988, 22.982, 24.000, 25.042,
26.109, 27.200, 28.315, 29.485, 30.623, 31.815, 33.033, 34.276, 35.548, 36.845,
38.160, 39.523, 40.877, 42.280, 43.737, 45.193, 46.686, 48.205, 49.762, 51.326,
52.959, 54.579, 56.270, 57.973, 59.707, 61.477, 63.278, 65.111, 66.980, 68.894,
70.820, 72.794, 74.805, 76.868, 78.956, 81.080, 83.243, 85.446, 87.861, 89.942,
92.271, 94.649, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Kb1_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 1.297, 1.553, 1.832, 2.136, 2.464, 2.815, 3.192, 3.589, 4.012,
4.460, 4.931, 5.427, 5.946, 6.490, 7.057, 7.649, 8.264, 8.904, 9.571,
10.263, 10.981, 11.725, 12.495, 13.290, 14.112, 14.960, 15.834, 16.736, 17.666,
18.621, 19.607, 20.585, 21.655, 22.721, 23.816, 24.942, 26.093, 27.274, 28.483,
29.723, 30.993, 32.292, 33.644, 34.984, 36.376, 37.799, 39.255, 40.746, 42.269,
43.945, 45.400, 47.207, 48.718, 50.391, 52.178, 53.934, 55.690, 57.576, 59.352,
61.282, 63.209, 65.210, 67.233, 69.298, 71.404, 73.549, 75.736, 77.968, 80.258,
82.558, 84.922, 87.335, 89.809, 92.319, 94.877, 97.483, 100.136, 102.846, 105.592,
108.408, 111.289, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Kb2_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
10.365, 11.100, 11.863, 12.651, 13.465, 14.313, 15.184, 16.083, 17.011, 17.969,
18.951, 19.964, 21.012, 22.072, 23.169, 24.297, 25.454, 26.641, 27.859, 29.106,
30.387, 31.698, 33.016, 34.446, 35.819, 37.255, 38.728, 40.231, 41.772, 43.298,
44.955, 46.553, 48.241, 49.961, 51.737, 53.491, 55.292, 57.088, 58.969, 60.959,
62.946, 64.936, 66.999, 69.090, 71.220, 73.393, 75.605, 77.866, 80.165, 82.526,
84.904, 87.343, 89.833, 92.386, 94.976, 97.616, 100.305, 103.048, 105.838, 108.671,
111.575, 114.549, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_La_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.341,
0.395, 0.452, 0.511, 0.573, 0.637, 0.705, 0.776, 0.852, 0.93, 1.012,
1.098, 1.188, 1.282, 1.379, 1.48, 1.586, 1.694, 1.807, 1.923, 2.042,
2.166, 2.293, 2.424, 2.559, 2.697, 2.839, 2.984, 3.134, 3.287, 3.414,
3.605, 3.769, 3.938, 4.11, 4.287, 4.466, 4.651, 4.840, 5.034, 5.230,
5.433, 5.636, 5.846, 6.057, 6.273, 6.495, 6.720, 6.949, 7.180, 7.416,
7.656, 7.899, 8.146, 8.398, 8.653, 8.912, 9.175, 9.442, 9.713, 9.989,
10.27, 10.55, 10.84, 11.13, 11.43, 11.73, 12.03, 12.34, 12.65, 12.97,
13.29, 13.61, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Lb1_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.344,
0.399, 0.458, 0.519, 0.581, 0.647, 0.717, 0.790, 0.866, 0.948, 1.032,
1.122, 1.216, 1.317, 1.419, 1.526, 1.638, 1.752, 1.872, 1.996, 2.124,
2.257, 2.395, 2.538, 2.683, 2.834, 2.990, 3.151, 3.316, 3.487, 3.662,
3.843, 4.029, 4.220, 4.422, 4.620, 4.828, 5.043, 5.262, 5.489, 5.722,
5.956, 6.206, 6.456, 6.714, 6.979, 7.249, 7.528, 7.810, 8.103, 8.401,
8.708, 9.021, 9.341, 9.670, 10.008, 10.354, 10.706, 11.069, 11.439, 11.823,
12.210, 12.611, 13.021, 13.441, 13.873, 14.316, 14.770, 15.233, 15.712, 16.200,
16.700, 17.218, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Lb2_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.219,
2.367, 2.518, 2.674, 2.836, 3.001, 3.172, 3.348, 3.528, 3.713, 3.904,
4.100, 4.301, 4.507, 4.720, 4.936, 5.156, 5.384, 5.613, 5.850, 6.090,
6.336, 6.587, 6.842, 7.102, 7.368, 7.638, 7.912, 8.188, 8.472, 8.758,
9.048, 9.346, 9.649, 9.959, 10.273, 10.596, 10.918, 11.249, 11.582, 11.923,
12.268, 12.620, 12.977, 13.338, 13.705, 14.077, 14.459, 14.839, 15.227, 15.620,
16.022, 16.425, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Lg_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 2.302,
2.462, 2.623, 2.792, 2.964, 3.144, 3.328, 3.519, 3.716, 3.920, 4.131,
4.347, 4.570, 4.800, 5.036, 5.280, 5.531, 5.789, 6.052, 6.322, 6.602,
6.891, 7.180, 7.478, 7.788, 8.104, 8.418, 8.748, 9.089, 9.424, 9.779,
10.142, 10.514, 10.892, 11.283, 11.684, 12.094, 12.509, 12.939, 13.379, 13.828,
14.288, 14.762, 15.244, 15.740, 16.248, 16.768, 17.301, 17.845, 18.405, 18.977,
19.559, 20.163, 0.0, 0.0, 0.0, 0.0]
ATOM_XRAY_ENERGY_Ma_keV = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.833, 0.883, 0.929, 0.978,
1.033, 1.081, 1.131, 1.185, 1.240, 1.293, 1.348, 1.406, 1.462, 1.521,
1.581, 1.645, 1.710, 1.775, 1.843, 1.910, 1.980, 2.051, 2.123, 2.196,
2.271, 2.346, 2.423, 2.996, 3.082, 3.171, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
[docs]def getShellList():
shells = [SHELL_K, SHELL_L3, SHELL_M5]
return shells
[docs]def getAtomicNumber(symbol):
atomic_number = ATOM_SYMBOLS.index(symbol) + 1
return atomic_number
[docs]def getAtomSymbol(atomic_number):
return ATOM_SYMBOLS[atomic_number - 1]
[docs]def getMassDensity_g_cm3(symbol):
atomic_number = getAtomicNumber(symbol)
return ATOM_MASS_DENSITY_g_cm3[atomic_number - 1]
[docs]def get_atomic_weight_g_mol(atomic_number):
return ATOM_WEIGHTS[atomic_number - 1]
[docs]def getIonizationEnergy_keV(shell, element):
atomic_number = getAtomicNumber(element)
if shell == SHELL_K:
return ATOM_ION_ENERGY_SHELL_K_keV[atomic_number - 1]
elif shell == SHELL_L3:
return ATOM_ION_ENERGY_SHELL_L3_keV[atomic_number - 1]
elif shell == SHELL_M5:
return ATOM_ION_ENERGY_SHELL_M5_keV[atomic_number]
return 0.0
[docs]def getXRayEnergy_keV(line, element):
atomic_number = getAtomicNumber(element)
if line == SHELL_K:
return ATOM_XRAY_ENERGY_Ka1_keV[atomic_number - 1]
elif line == SHELL_L3:
return ATOM_XRAY_ENERGY_La_keV[atomic_number - 1]
elif line == SHELL_M5:
return ATOM_XRAY_ENERGY_Ma_keV[atomic_number - 1]
return 0.0
[docs]def run():
print(getMassDensity_g_cm3('Cr'))
print(ATOM_ION_ENERGY_SHELL_K_keV[7 - 1])
print(ATOM_ION_ENERGY_SHELL_K_keV[28 - 1])
print(ATOM_ION_ENERGY_SHELL_K_keV[79 - 1])
if __name__ == '__main__': # pragma: no cover
run()