Imported Upstream version 1.0.7

1 files changed, 189 insertions, 0 deletions

diff --git a/src/fisx_defaultelementsinfo.h b/src/fisx_defaultelementsinfo.h
new file mode 100644
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+++ b/src/fisx_defaultelementsinfo.h
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+#/*##########################################################################
+#
+# The fisx library for X-Ray Fluorescence
+#
+# Copyright (c) 2014-2016 European Synchrotron Radiation Facility
+#
+# This file is part of the fisx X-ray developed by V.A. Sole
+#
+# Permission is hereby granted, free of charge, to any person obtaining a copy
+# of this software and associated documentation files (the "Software"), to deal
+# in the Software without restriction, including without limitation the rights
+# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+# copies of the Software, and to permit persons to whom the Software is
+# furnished to do so, subject to the following conditions:
+#
+# The above copyright notice and this permission notice shall be included in
+# all copies or substantial portions of the Software.
+#
+# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+# THE SOFTWARE.
+#
+#############################################################################*/
+struct ElementsInfo
+{
+    std::string symbol;
+    int         z;
+    int         column;
+    int         row;
+    std::string longName;
+    double      atomicMass;
+    double      density;
+};
+
+const int N_PREDEFINED_ELEMENTS = 109;
+ElementsInfo defaultElementsInfo[N_PREDEFINED_ELEMENTS] = {\
+                       {"H",   1,    1,1,   "hydrogen",   1.00800,     0.08988   },    \
+                       {"He",  2,   18,1,   "helium",     4.00300,     0.17860   },    \
+                       {"Li",  3,    1,2,   "lithium",    6.94000,     534.000   },    \
+                       {"Be",  4,    2,2,   "beryllium",  9.01200,     1848.00   },    \
+                       {"B",   5,   13,2,   "boron",      10.8110,     2340.00   },    \
+                       {"C",   6,   14,2,   "carbon",     12.0100,     1580.00   },    \
+                       {"N",   7,   15,2,   "nitrogen",   14.0080,     1.25      },    \
+                       {"O",   8,   16,2,   "oxygen",     16.0000,     1.429     },    \
+                       {"F",   9,   17,2,   "fluorine",   19.0000,     1108.00   },    \
+                       {"Ne",  10,  18,2,   "neon",       20.1830,     0.90020   },    \
+                       {"Na",  11,   1,3,   "sodium",     22.9970,     970.000   },    \
+                       {"Mg",  12,   2,3,   "magnesium",  24.3200,     1740.00   },    \
+                       {"Al",  13,  13,3,   "aluminium",  26.9700,     2720.00   },    \
+                       {"Si",  14,  14,3,   "silicon",    28.0860,     2330.00   },    \
+                       {"P",   15,  15,3,   "phosphorus", 30.9750,     1820.00   },    \
+                       {"S",   16,  16,3,   "sulphur",    32.0660,     2000.00   },    \
+                       {"Cl",  17,  17,3,   "chlorine",   35.4570,     1560.00   },    \
+                       {"Ar",  18,  18,3,   "argon",      39.9440,     1.78400   },    \
+                       {"K",   19,   1,4,   "potassium",  39.1020,     862.000   },    \
+                       {"Ca",  20,   2,4,   "calcium",    40.0800,     1550.00   },    \
+                       {"Sc",  21,   3,4,   "scandium",   44.9600,     2992.00   },    \
+                       {"Ti",  22,   4,4,   "titanium",   47.9000,     4540.00   },    \
+                       {"V",   23,   5,4,   "vanadium",   50.9420,     6110.00   },    \
+                       {"Cr",  24,   6,4,   "chromium",   51.9960,     7190.00   },    \
+                       {"Mn",  25,   7,4,   "manganese",  54.9400,     7420.00   },    \
+                       {"Fe",  26,   8,4,   "iron",       55.8500,     7860.00   },    \
+                       {"Co",  27,   9,4,   "cobalt",     58.9330,     8900.00   },    \
+                       {"Ni",  28,  10,4,   "nickel",     58.6900,     8900.00   },    \
+                       {"Cu",  29,  11,4,   "copper",     63.5400,     8940.00   },    \
+                       {"Zn",  30,  12,4,   "zinc",       65.3800,     7140.00   },    \
+                       {"Ga",  31,  13,4,   "gallium",    69.7200,     5903.00   },    \
+                       {"Ge",  32,  14,4,   "germanium",  72.5900,     5323.00   },    \
+                       {"As",  33,  15,4,   "arsenic",    74.9200,     5730.00   },    \
+                       {"Se",  34,  16,4,   "selenium",   78.9600,     4790.00   },    \
+                       {"Br",  35,  17,4,   "bromine",    79.9200,     3120.00   },    \
+                       {"Kr",  36,  18,4,   "krypton",    83.8000,     3.74000   },    \
+                       {"Rb",  37,   1,5,   "rubidium",   85.4800,     1532.00   },    \
+                       {"Sr",  38,   2,5,   "strontium",  87.6200,     2540.00   },    \
+                       {"Y",   39,   3,5,   "yttrium",    88.9050,     4405.00   },    \
+                       {"Zr",  40,   4,5,   "zirconium",  91.2200,     6530.00   },    \
+                       {"Nb",  41,   5,5,   "niobium",    92.9060,     8570.00   },    \
+                       {"Mo",  42,   6,5,   "molybdenum", 95.9500,     10220.00  },    \
+                       {"Tc",  43,   7,5,   "technetium", 99.0000,     11500.0   },    \
+                       {"Ru",  44,   8,5,   "ruthenium",  101.0700,    12410.0   },    \
+                       {"Rh",  45,   9,5,   "rhodium",    102.9100,    12440.0   },    \
+                       {"Pd",  46,  10,5,   "palladium",  106.400,     12160.0   },    \
+                       {"Ag",  47,  11,5,   "silver",     107.880,     10500.00  },    \
+                       {"Cd",  48,  12,5,   "cadmium",    112.410,     8650.00   },    \
+                       {"In",  49,  13,5,   "indium",     114.820,     7280.00   },    \
+                       {"Sn",  50,  14,5,   "tin",        118.690,     5310.00   },    \
+                       {"Sb",  51,  15,5,   "antimony",   121.760,     6691.00   },    \
+                       {"Te",  52,  16,5,   "tellurium",  127.600,     6240.00   },    \
+                       {"I",   53,  17,5,   "iodine",     126.910,     4940.00   },    \
+                       {"Xe",  54,  18,5,   "xenon",      131.300,     5.90000   },    \
+                       {"Cs",  55,   1,6,   "caesium",    132.910,     1873.00   },    \
+                       {"Ba",  56,   2,6,   "barium",     137.360,     3500.00   },    \
+                       {"La",  57,   3,6,   "lanthanum",  138.920,     6150.00   },    \
+                       {"Ce",  58,   4,9,   "cerium",     140.130,     6670.00   },    \
+                       {"Pr",  59,   5,9,   "praseodymium",140.920,    6769.00   },    \
+                       {"Nd",  60,   6,9,   "neodymium",  144.270,     6960.00   },    \
+                       {"Pm",  61,   7,9,   "promethium", 147.000,     6782.00   },    \
+                       {"Sm",  62,   8,9,   "samarium",   150.350,     7536.00   },    \
+                       {"Eu",  63,   9,9,   "europium",   152.000,     5259.00   },    \
+                       {"Gd",  64,  10,9,   "gadolinium", 157.260,     7950.00   },    \
+                       {"Tb",  65,  11,9,   "terbium",    158.930,     8272.00   },    \
+                       {"Dy",  66,  12,9,   "dysprosium", 162.510,     8536.00   },    \
+                       {"Ho",  67,  13,9,   "holmium",    164.940,     8803.00   },    \
+                       {"Er",  68,  14,9,   "erbium",     167.270,     9051.00   },    \
+                       {"Tm",  69,  15,9,   "thulium",    168.940,     9332.00   },    \
+                       {"Yb",  70,  16,9,   "ytterbium",  173.040,     6977.00   },    \
+                       {"Lu",  71,  17,9,   "lutetium",   174.990,     9842.00   },    \
+                       {"Hf",  72,   4,6,   "hafnium",    178.500,     13300.0   },    \
+                       {"Ta",  73,   5,6,   "tantalum",   180.950,     16600.0   },    \
+                       {"W",   74,   6,6,   "tungsten",   183.920,     19300.0   },    \
+                       {"Re",  75,   7,6,   "rhenium",    186.200,     21020.0   },    \
+                       {"Os",  76,   8,6,   "osmium",     190.200,     22500.0   },    \
+                       {"Ir",  77,   9,6,   "iridium",    192.200,     22420.0   },    \
+                       {"Pt",  78,  10,6,   "platinum",   195.090,     21370.0   },    \
+                       {"Au",  79,  11,6,   "gold",       197.200,     19370.0   },    \
+                       {"Hg",  80,  12,6,   "mercury",    200.610,     13546.0   },    \
+                       {"Tl",  81,  13,6,   "thallium",   204.390,     11860.0   },    \
+                       {"Pb",  82,  14,6,   "lead",       207.210,     11340.0   },    \
+                       {"Bi",  83,  15,6,   "bismuth",    209.000,     9800.00   },    \
+                       {"Po",  84,  16,6,   "polonium",   209.000,     0         },    \
+                       {"At",  85,  17,6,   "astatine",   210.000,     0         },    \
+                       {"Rn",  86,  18,6,   "radon",      222.000,     9.73000   },    \
+                       {"Fr",  87,   1,7,   "francium",   223.000,     0         },    \
+                       {"Ra",  88,   2,7,   "radium",     226.000,     0         },    \
+                       {"Ac",  89,   3,7,   "actinium",   227.000,     0         },    \
+                       {"Th",  90,   4,10,  "thorium",    232.000,     11700.0   },    \
+                       {"Pa",  91,   5,10,  "proactinium",231.03588,   0         },    \
+                       {"U",   92,   6,10,  "uranium",    238.070,     19050.0   },    \
+                       {"Np",  93,   7,10,  "neptunium",  237.000,     0         },    \
+                       {"Pu",  94,   8,10,  "plutonium",  239.100,     19700.0   },    \
+                       {"Am",  95,   9,10,  "americium",  243,         0         },    \
+                       {"Cm",  96,  10,10,  "curium",     247,         0         },    \
+                       {"Bk",  97,  11,10,  "berkelium",  247,         0         },    \
+                       {"Cf",  98,  12,10,  "californium",251,         0         },    \
+                       {"Es",  99,  13,10,  "einsteinium",252,         0         },    \
+                       {"Fm",  100,  14,10, "fermium",    257,         0         },    \
+                       {"Md",  101,  15,10, "mendelevium",258,         0         },    \
+                       {"No",  102,  16,10, "nobelium",   259,         0         },    \
+                       {"Lr",  103,  17,10, "lawrencium", 262,         0         },    \
+                       {"Rf",  104,   4,7,  "rutherfordium",261,       0         },    \
+                       {"Db",  105,   5,7,  "dubnium",    262,         0         },    \
+                       {"Sg",  106,   6,7,  "seaborgium", 266,         0         },    \
+                       {"Bh",  107,   7,7,  "bohrium",    264,         0         },    \
+                       {"Hs",  108,   8,7,  "hassium",    269,         0         },    \
+                       {"Mt",  109,   9,7,  "meitnerium", 268,         0         }};
+
+/*
+struct MaterialsInfo
+{
+    std::string name;
+    std::vector<std::string> elementList;
+    std::vector<double> massFractions;
+    // by default they will be initialized to 1.0 g/cm3 and 1.0 cm
+    double density;
+    double thickness;
+    // additional information
+    std::string comment;
+};
+
+const int N_PREDEFINED_MATERIALS = 7;
+MaterialsInfo defaultMaterialsInfo[N_PREDEFINED_MATERIALS];
+
+std::string Air[] = {"C", "N", "O", "Ar", "Kr"};
+defaultMaterialsInfo[0].name = "Air";
+defaultMaterialsInfo[0].elementList = std::vector<std::string>(Air, Air + 5);
+defaultMaterialsInfo[0].massFractions = std::vector<double>({0.000124, 0.755267, 0.231780, 0.012827, 3.20E-6});
+defaultMaterialsInfo[0].density = 0.00120479;
+defaultMaterialsInfo[0].thickness = 1.00;
+defaultMaterialsInfo[0].comment = "Dry Air (Near sea level) density=0.001204790 g/cm3";
+
+
+defaultMaterialsInfo = {\
+{"Air", {"C", "N", "O", "Ar", "Kr"}, { 0.000124, 0.755267, 0.231780, 0.012827, 3.20E-6}, 0.00120479, 1.00,\
+                                        "Dry Air (Near sea level) density=0.001204790 g/cm3"},\
+{"Gold", {"Au"}, {1.0}, 19.37, 1.0e-6, ""},\
+{"Kapton", {"C", "N", "O"}, {0.628772, 0.066659, 0.304569}, 1.42, 0.0025,\
+                                        "Kapton 100 HN 25 micron density=1.42 g/cm3"},\
+{"Mylar", { "H", "C", "O"}, {0.041959, 0.625017, 0.333025}, 1.4, 1.0,\
+                                        " Mylar (Polyethylene Terephthalate) density=1.40 g/cm3"}\
+{"Teflon", {"C", "F"}, {0.240183, 0.759817}, 2.2, 1.0, "Teflon 1 density=2.2 g/cm3"},\
+{"Viton", { "H", "C", "F"}, {0.009417, 0.280555, 0.710028}, 1.8, 1.0,\
+                                        "Viton Fluoroelastomer density=1.8 g/cm3"}\
+{"Water", {"H", "O"}, {0.11900533, 0.88809947}, 1.0, 1.0, "Water density=1.0 g/cm3"}};
+*/
+