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|
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#include <BALL/KERNEL/PTE.h>
#include <cctype> // toupper, tolower
#include <cstdlib> // bsearch
using std::ostream;
namespace BALL
{
extern "C" int
#ifdef BALL_COMPILER_MSVC
__cdecl
#endif
PTEcompare_(const void* a_ptr, const void* b_ptr)
{
return strcmp(((PTE_::SymbolToElement*)a_ptr)->symbol,
((PTE_::SymbolToElement*)b_ptr)->symbol);
}
Element Element::UNKNOWN
("Unknown", "?", 0, 0, 0, 0.0, 0.0, 0.0, 0.0, false, 0.0);
Element PTE_::element_[] =
{
//Element NAME SYMBOL GROUP PERIOD NUMBER WEIGHT ATOMIC COV. VDW METAL EN
Element("Actinium", "Ac", 3, 7, 89, 227.0278f, 1.88f, 0.0f, 0.0f, true, 1.3f),
Element("Aluminum", "Al", 13, 3, 13, 26.981539f, 1.43f, 1.25f, 2.05f, true, 1.61f),
Element("Americium", "Am", 0, 7, 95, 243.0614f, 1.73f, 0.0f, 0.0f, true, 1.3f),
Element("Antimony", "Sb", 15, 5, 51, 121.76f, 1.82f, 1.41f, 2.2f, false, 2.05f),
Element("Argon", "Ar", 18, 3, 18, 39.948f, 1.74f, 0.0f, 1.91f, false, 0.0f),
Element("Arsenic", "As", 15, 4, 33, 74.92159f, 1.25f, 1.21f, 2.0f, false, 2.18f),
Element("Astatine", "At", 17, 6, 85, 209.9871f, 0.0f, 0.0f, 0.0f, false, 1.96f),
Element("Barium", "Ba", 2, 6, 56, 137.327f, 2.17f, 1.98f, 0.0f, true, 0.89f),
Element("Berkelium", "Bk", 0, 7, 97, 247.0703f, 1.70f, 0.0f, 0.0f, true, 1.3f),
Element("Beryllium", "Be", 2, 2, 4, 9.012182f, 1.13f, 0.89f, 0.0f, true, 1.57f),
Element("Bismuth", "Bi", 15, 6, 83, 208.98037f, 1.55f, 1.52f, 2.4f, true, 2.0f),
Element("Bohrium", "Bh", 7, 7, 107, 262.12f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Boron", "B", 13, 2, 5, 10.811f, 0.83f, 0.88f, 2.08f, false, 2.04f),
Element("Bromine", "Br", 17, 4, 35, 79.904f, 0.0f, 1.14f, 1.95f, false, 2.96f),
Element("Cadmium", "Cd", 12, 5, 48, 112.411f, 1.49f, 1.41f, 0.0f, true, 1.69f),
Element("Caesium", "Cs", 1, 6, 55, 132.90543f, 2.654f, 2.35f, 2.62f, true, 0.79f),
Element("Calcium", "Ca", 2, 4, 20, 40.078f, 1.97f, 1.74f, 0.0f, true, 1.0f),
Element("Californium", "Cf", 0, 7, 98, 251.0796f, 1.69f, 0.0f, 0.0f, true, 1.3f),
Element("Carbon", "C", 14, 2, 6, 12.011f, 0.77f, 0.77f, 1.85f, false, 2.55f),
Element("Cerium", "Ce", 0, 6, 58, 140.115f, 1.825f, 1.65f, 0.0f, true, 1.12f),
Element("Chlorine", "Cl", 17, 3, 17, 35.4527f, 0.0f, 0.99f, 1.81f, false, 3.16f),
Element("Chromium", "Cr", 6, 4, 24, 51.9961f, 1.25f, 0.0f, 0.0f, true, 1.66f),
Element("Cobalt", "Co", 9, 4, 27, 58.9332f, 1.25f, 1.16f, 0.0f, true, 1.88f),
Element("Copper", "Cu", 11, 4, 29, 63.546f, 1.28f, 1.17f, 0.0f, true, 1.9f),
Element("Curium", "Cm", 0, 7, 96, 247.0703f, 1.74f, 0.0f, 0.0f, true, 1.3f),
Element("Dubnium", "Db", 4, 7, 104, 261.11f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Dysprosium", "Dy", 0, 6, 66, 162.5f, 1.77f, 1.59f, 0.0f, true, 1.23f),
Element("Einsteinium", "Es", 0, 7, 99, 252.083f, 2.03f, 0.0f, 0.0f, true, 1.3f),
Element("Erbium", "Er", 0, 6, 68, 167.26f, 1.76f, 1.57f, 0.0f, true, 1.25f),
Element("Europium", "Eu", 0, 6, 63, 151.965f, 2.04f, 1.85f, 0.0f, true, 1.2f),
Element("Fermium", "Fm", 0, 7, 100, 257.0951f, 0.0f, 0.0f, 0.0f, false, 1.3f),
Element("Fluorine", "F", 17, 2, 9, 18.9984032f, 0.709f, 0.58f, 1.35f, false, 3.98f),
Element("Francium", "Fr", 1, 7, 87, 223.0197f, 2.7f, 0.0f, 0.0f, true, 0.7f),
Element("Gadolinium", "Gd", 0, 6, 64, 157.25f, 1.8f, 1.61f, 0.0f, true, 0.94f),
Element("Gallium", "Ga", 13, 4, 31, 69.723f, 1.22f, 1.25f, 0.0f, true, 1.81f),
Element("Germanium", "Ge", 14, 4, 32, 72.61f, 1.23f, 1.22f, 0.0f, false, 2.01f),
Element("Gold"/*Aurum*/, "Au", 11, 6, 79, 196.96654f, 1.44f, 1.34f, 0.0f, true, 2.0f),
Element("Hafnium", "Hf", 4, 6, 72, 178.49f, 1.56f, 1.44f, 0.0f, true, 1.5f),
Element("Hahnium", "Hn", 8, 7, 108, 0.0f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Helium", "He", 18, 1, 2, 4.002602f, 1.28f, 0.0f, 1.22f, false, 0.0f),
Element("Holmium", "Ho", 0, 6, 67, 164.93032f, 1.77f, 1.58f, 0.0f, true, 1.24f),
Element("Hydrogen"/*Hydrogenium*/, "H", 1, 1, 1, 1.00797f, 0.78f, 0.3f, 1.2f, false, 2.2f),
Element("Indium", "In", 13, 5, 49, 114.818f, 1.63f, 1.5f, 0.0f, true, 1.78f),
Element("Iodine"/*Jod*/, "I", 17, 5, 53, 126.90447f, 0.0f, 1.33f, 2.15f, false, 2.66f),
Element("Iridium", "Ir", 9, 6, 77, 192.217f, 1.36f, 1.26f, 0.0f, true, 2.28f),
Element("Iron"/*Ferrum*/, "Fe", 8, 4, 26, 55.845f, 1.24f, 1.16f, 0.0f, true, 1.83f),
Element("Joliotium", "Jl"/*262*/, 5, 7, 105, 262.114f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Krypton", "Kr", 18, 4, 36, 83.80f, 0.0f, 1.89f, 1.98f, false, 0.0f),
Element("Lanthanum", "La", 3, 6, 57, 138.9055f, 1.88f, 1.69f, 0.0f, true, 1.1f),
Element("Lawrencium", "Lr"/*262*/, 3, 7, 103, 262.11f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Lead"/*Plumbum*/, "Pb", 14, 6, 82, 207.2f, 1.75f, 1.54f, 0.0f, true, 2.02f),
Element("Lithium", "Li", 1, 2, 3, 6.941f, 1.52f, 1.23f, 0.0f, true, 0.98f),
Element("Lutetium", "Lu", 3, 6, 71, 174.967f, 1.72f, 1.56f, 0.0f, true, 1.3f),
Element("Magnesium", "Mg", 2, 3, 12, 24.30506f, 1.6f, 1.36f, 0.0f, true, 1.31f),
Element("Manganese"/*Mangan*/, "Mn", 7, 4, 25, 54.93805f, 1.24f, 1.77f, 0.0f, true, 1.55f),
Element("Meitnerium", "Mt"/*266*/, 9, 7, 109, 0.0f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Mendelevium", "Md"/*258*/, 0, 7, 101, 258.1f, 0.0f, 0.0f, 0.0f, true, 1.3f),
Element("Mercury"/*Hydrargyrum*/, "Hg", 12, 6, 80, 200.59f, 1.60f, 1.44f, 0.0f, true, 1.8f),
Element("Molybdenum", "Mo", 6, 5, 42, 95.94f, 1.36f, 1.29f, 0.0f, true, 2.16f),
Element("Neodymium", "Nd", 0, 6, 60, 144.24f, 1.82f, 1.64f, 0.0f, true, 1.14f),
Element("Neon", "Ne", 18, 2, 10, 20.1797f, 0.0f, 0.0f, 1.6f, false, 0.0f),
Element("Neptunium", "Np"/*237*/, 0, 7, 93, 237.0482f, 1.5f, 0.0f, 0.0f, true, 1.28f),
Element("Nickel", "Ni", 10, 4, 28, 58.6934f, 1.25f, 1.15f, 0.0f, true, 1.91f),
Element("Niobium", "Nb", 5, 5, 41, 92.90638f, 1.43f, 1.34f, 0.0f, true, 1.6f),
Element("Nitrogen"/*Nitrogenium*/, "N", 15, 2, 7, 14.00674f, 0.71f, 0.7f, 1.54f, false, 3.04f),
Element("Nobelium", "No"/*259*/, 0, 7, 102, 259.1009f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Osmium", "Os", 8, 6, 76, 190.23f, 1.35f, 1.26f, 0.0f, true, 2.2f),
Element("Oxygen"/*Oxygenium*/, "O", 16, 2, 8, 15.9994f, 0.6f, 0.66f, 1.4f, false, 3.44f),
Element("Palladium", "Pd", 10, 5, 46, 106.42f, 1.38f, 1.28f, 0.0f, true, 2.2f),
Element("Phosphorus", "P", 15, 3, 15, 30.973762f, 1.15f, 1.10f, 1.9f, false, 2.19f),
Element("Platinum", "Pt", 10, 6, 78, 195.08f, 1.38f, 1.29f, 0.0f, true, 2.54f),
Element("Plutonium", "Pu"/*244*/, 7, 0, 94, 244.0642f, 0.0f, 0.0f, 0.0f, true, 1.3f),
Element("Polonium", "Po"/*209*/, 16, 6, 84, 208.9824f, 1.67f, 1.53f, 0.0f, false, 2.2f),
Element("Potassium"/*Kalium*/, "K", 1, 4, 19, 39.0983f, 2.27f, 2.03f, 2.31f, true, 0.82f),
Element("Praseodymium", "Pr", 0, 6, 59, 140.90765f, 1.83f, 1.65f, 0.0f, true, 1.13f),
Element("Promethium", "Pm"/*145*/, 0, 6, 61, 144.9127f, 1.81f, 0.0f, 0.0f, true, 0.94f),
Element("Protactinium", "Pa", 0, 7, 91, 231.03588f, 1.61f, 0.0f, 0.0f, true, 1.38f),
Element("Radium", "Ra"/*226*/, 2, 7, 88, 226.0254f, 2.23f, 0.0f, 0.0f, true, 0.89f),
Element("Radon", "Rn"/*222*/, 18, 6, 86, 222.0176f, 0.0f, 0.0f, 0.0f, false, 0.7f),
Element("Rhenium", "Re", 7, 6, 75, 186.207f, 1.37f, 1.28f, 0.0f, true, 2.2f),
Element("Rhodium", "Rh", 9, 5, 45, 102.9055f, 1.34f, 1.25f, 0.0f, true, 2.28f),
Element("Rubidium", "Rb", 1, 5, 37, 85.4678f, 1.475f, 0.0f, 2.44f, true, 0.82f),
Element("Ruthenium", "Ru", 8, 5, 44, 101.07f, 1.34f, 1.24f, 0.0f, true, 2.2f),
Element("Rutherfordium", "Rf"/*263*/, 6, 7, 106, 263.118f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Samarium", "Sm", 0, 6, 62, 150.36f, 1.8f, 1.66f, 0.0f, true, 1.17f),
Element("Scandium", "Sc", 3, 4, 21, 44.95591f, 1.61f, 1.44f, 0.0f, true, 1.36f),
Element("Selenium", "Se", 16, 4, 34, 78.96f, 2.15f, 1.17f, 2.0f, true, 2.55f),
Element("Silicon"/*Silicium*/, "Si", 14, 3, 14, 28.0855f, 1.17f, 1.17f, 2.0f, false, 1.9f),
Element("Silver"/*Argentum*/, "Ag", 11, 5, 47, 107.8682f, 1.44f, 1.34f, 0.0f, true, 1.93f),
Element("Sodium"/*Natrium*/, "Na", 1, 3, 11, 22.989768f, 1.54f, 0.0f, 2.31f, true, 0.93f),
Element("Strontium", "Sr", 2, 5, 38, 87.62f, 2.15f, 1.92f, 0.0f, true, 0.95f),
Element("Sulphur"/*Sulfur*/, "S", 16, 3, 16, 32.066f, 1.04f, 1.04f, 1.85f, false, 2.58f),
Element("Tantalum", "Ta", 5, 6, 73, 180.9479f, 1.43f, 1.34f, 0.0f, true, 2.36f),
Element("Technetium", "Tc", 7, 5, 43, 98.9072f, 1.36f, 0.0f, 0.0f, true, 1.9f),
Element("Tellurium", "Te", 16, 5, 52, 127.6f, 1.43f, 1.37f, 2.2f, false, 2.1f),
Element("Terbium", "Tb", 0, 6, 65, 158.92534f, 1.78f, 1.59f, 0.0f, true, 1.22f),
Element("Thallium", "Tl", 13, 6, 81, 204.3833f, 1.7f, 1.55f, 0.0f, true, 2.33f),
Element("Thorium", "Th", 0, 7, 90, 232.0381f, 1.80f, 0.0f, 0.0f, true, 0.0f),
Element("Thulium", "Tm", 0, 6, 69, 168.93421f, 1.75f, 1.56f, 0.0f, true, 0.96f),
Element("Tin"/*Stannum*/, "Sn", 14, 5, 50, 118.71f, 1.41f, 1.4f, 2.0f, true, 1.96f),
Element("Titanium", "Ti", 4, 4, 22, 47.867f, 1.45f, 1.32f, 0.0f, true, 1.54f),
Element("Tungsten"/*Wolfram*/, "W", 6, 6, 74, 183.84f, 1.37f, 1.3f, 0.0f, true, 1.9f),
Element("Ununbium", "Uub", 12, 7, 112, 0.0f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Ununnilium", "Uun", 10, 7, 110, 0.0f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Ununninium", "Uuu", 11, 7, 111, 0.0f, 0.0f, 0.0f, 0.0f, true, 0.0f),
Element("Uranium", "U", 0, 7, 92, 238.0289f, 1.54f, 0.0f, 0.0f, true, 1.26f),
Element("Vanadium", "V", 5, 4, 23, 50.9415f, 1.32f, 0.0f, 0.0f, true, 1.63f),
Element("Xenon", "Xe", 18, 5, 54, 131.29f, 2.18f, 2.09f, 2.16f, false, 2.6f),
Element("Ytterbium", "Yb", 0, 6, 70, 173.04f, 1.94f, 1.7f, 0.0f, true, 1.27f),
Element("Yttrium", "Y", 3, 5, 39, 88.90585f, 1.81f, 1.62f, 0.0f, true, 1.22f),
Element("Zinc"/*Zincum*/, "Zn", 12, 4, 30, 65.39f, 1.33f, 1.25f, 0.0f, true, 1.65f),
Element("Zirconium", "Zr", 4, 5, 40, 91.224f, 1.6f, 1.45f, 0.0f, true, 1.3f)
};
PTE_::SymbolToElement PTE_::symbol_to_element_[] =
{
{"AC", &PTE_::element_[Element::ACTINIUM]},
{"AG", &PTE_::element_[Element::SILVER]},
{"AL", &PTE_::element_[Element::ALUMINUM]},
{"AM", &PTE_::element_[Element::AMERICIUM]},
{"AR", &PTE_::element_[Element::ARGON]},
{"AS", &PTE_::element_[Element::ARSENIC]},
{"AT", &PTE_::element_[Element::ASTATINE]},
{"AU", &PTE_::element_[Element::GOLD]},
{"B", &PTE_::element_[Element::BORON]},
{"BA", &PTE_::element_[Element::BARIUM]},
{"BE", &PTE_::element_[Element::BERYLLIUM]},
{"BH", &PTE_::element_[Element::BOHRIUM]},
{"BI", &PTE_::element_[Element::BISMUTH]},
{"BK", &PTE_::element_[Element::BERKELIUM]},
{"BR", &PTE_::element_[Element::BROMINE]},
{"C", &PTE_::element_[Element::CARBON]},
{"CA", &PTE_::element_[Element::CALCIUM]},
{"CD", &PTE_::element_[Element::CADMIUM]},
{"CE", &PTE_::element_[Element::CERIUM]},
{"CF", &PTE_::element_[Element::CALIFORNIUM]},
{"CL", &PTE_::element_[Element::CHLORINE]},
{"CM", &PTE_::element_[Element::CURIUM]},
{"CO", &PTE_::element_[Element::COBALT]},
{"CR", &PTE_::element_[Element::CHROMIUM]},
{"CS", &PTE_::element_[Element::CAESIUM]},
{"CU", &PTE_::element_[Element::COPPER]},
{"DB", &PTE_::element_[Element::DUBNIUM]},
{"DY", &PTE_::element_[Element::DYSPROSIUM]},
{"ER", &PTE_::element_[Element::ERBIUM]},
{"ES", &PTE_::element_[Element::EINSTEINIUM]},
{"EU", &PTE_::element_[Element::EUROPIUM]},
{"F", &PTE_::element_[Element::FLUORINE]},
{"FE", &PTE_::element_[Element::IRON]},
{"FM", &PTE_::element_[Element::FERMIUM]},
{"FR", &PTE_::element_[Element::FRANCIUM]},
{"GA", &PTE_::element_[Element::GALLIUM]},
{"GD", &PTE_::element_[Element::GADOLINIUM]},
{"GE", &PTE_::element_[Element::GERMANIUM]},
{"H", &PTE_::element_[Element::HYDROGEN]},
{"HE", &PTE_::element_[Element::HELIUM]},
{"HF", &PTE_::element_[Element::HAFNIUM]},
{"HG", &PTE_::element_[Element::MERCURY]},
{"HN", &PTE_::element_[Element::HAHNIUM]},
{"HO", &PTE_::element_[Element::HOLMIUM]},
{"I", &PTE_::element_[Element::IODINE]},
{"IN", &PTE_::element_[Element::INDIUM]},
{"IR", &PTE_::element_[Element::IRIDIUM]},
{"JL", &PTE_::element_[Element::JOLIOTIUM]},
{"K", &PTE_::element_[Element::POTASSIUM]},
{"KR", &PTE_::element_[Element::KRYPTON]},
{"LA", &PTE_::element_[Element::LANTHANUM]},
{"LI", &PTE_::element_[Element::LITHIUM]},
{"LR", &PTE_::element_[Element::LAWRENCIUM]},
{"LU", &PTE_::element_[Element::LUTETIUM]},
{"MD", &PTE_::element_[Element::MENDELEVIUM]},
{"MG", &PTE_::element_[Element::MAGNESIUM]},
{"MN", &PTE_::element_[Element::MANGANESE]},
{"MO", &PTE_::element_[Element::MOLYBDENUM]},
{"MT", &PTE_::element_[Element::MEITNERIUM]},
{"N", &PTE_::element_[Element::NITROGEN]},
{"NA", &PTE_::element_[Element::SODIUM]},
{"NB", &PTE_::element_[Element::NIOBIUM]},
{"ND", &PTE_::element_[Element::NEODYMIUM]},
{"NE", &PTE_::element_[Element::NEON]},
{"NI", &PTE_::element_[Element::NICKEL]},
{"NO", &PTE_::element_[Element::NOBELIUM]},
{"NP", &PTE_::element_[Element::NEPTUNIUM]},
{"O", &PTE_::element_[Element::OXYGEN]},
{"OS", &PTE_::element_[Element::OSMIUM]},
{"P", &PTE_::element_[Element::PHOSPHORUS]},
{"PA", &PTE_::element_[Element::PROTACTINIUM]},
{"PB", &PTE_::element_[Element::LEAD]},
{"PD", &PTE_::element_[Element::PALLADIUM]},
{"PM", &PTE_::element_[Element::PROMETHIUM]},
{"PO", &PTE_::element_[Element::POLONIUM]},
{"PR", &PTE_::element_[Element::PRASEODYMIUM]},
{"PT", &PTE_::element_[Element::PLATINUM]},
{"PU", &PTE_::element_[Element::PLUTONIUM]},
{"RA", &PTE_::element_[Element::RADIUM]},
{"RB", &PTE_::element_[Element::RUBIDIUM]},
{"RE", &PTE_::element_[Element::RHENIUM]},
{"RF", &PTE_::element_[Element::RUTHERFORDIUM]},
{"RH", &PTE_::element_[Element::RHODIUM]},
{"RN", &PTE_::element_[Element::RADON]},
{"RU", &PTE_::element_[Element::RUTHENIUM]},
{"S", &PTE_::element_[Element::SULPHUR]},
{"SB", &PTE_::element_[Element::ANTIMONY]},
{"SC", &PTE_::element_[Element::SCANDIUM]},
{"SE", &PTE_::element_[Element::SELENIUM]},
{"SI", &PTE_::element_[Element::SILICON]},
{"SM", &PTE_::element_[Element::SAMARIUM]},
{"SN", &PTE_::element_[Element::TIN]},
{"SR", &PTE_::element_[Element::STRONTIUM]},
{"TA", &PTE_::element_[Element::TANTALUM]},
{"TB", &PTE_::element_[Element::TERBIUM]},
{"TC", &PTE_::element_[Element::TECHNETIUM]},
{"TE", &PTE_::element_[Element::TELLURIUM]},
{"TH", &PTE_::element_[Element::THORIUM]},
{"TI", &PTE_::element_[Element::TITANIUM]},
{"TL", &PTE_::element_[Element::THALLIUM]},
{"TM", &PTE_::element_[Element::THULIUM]},
{"U", &PTE_::element_[Element::URANIUM]},
{"UUB", &PTE_::element_[Element::UNUNBIUM]},
{"UUN", &PTE_::element_[Element::UNUNNILIUM]},
{"UUU", &PTE_::element_[Element::UNUNNINIUM]},
{"V", &PTE_::element_[Element::VANADIUM]},
{"W", &PTE_::element_[Element::TUNGSTEN]},
{"XE", &PTE_::element_[Element::XENON]},
{"Y", &PTE_::element_[Element::YTTRIUM]},
{"YB", &PTE_::element_[Element::YTTERBIUM]},
{"ZN", &PTE_::element_[Element::ZINC]},
{"ZR", &PTE_::element_[Element::ZIRCONIUM]}
};
Element* PTE_::atomic_number_to_element_[] =
{
&PTE_::element_[Element::HYDROGEN],
&PTE_::element_[Element::HELIUM],
&PTE_::element_[Element::LITHIUM],
&PTE_::element_[Element::BERYLLIUM],
&PTE_::element_[Element::BORON],
&PTE_::element_[Element::CARBON],
&PTE_::element_[Element::NITROGEN],
&PTE_::element_[Element::OXYGEN],
&PTE_::element_[Element::FLUORINE],
&PTE_::element_[Element::NEON],
&PTE_::element_[Element::SODIUM],
&PTE_::element_[Element::MAGNESIUM],
&PTE_::element_[Element::ALUMINUM],
&PTE_::element_[Element::SILICON],
&PTE_::element_[Element::PHOSPHORUS],
&PTE_::element_[Element::SULPHUR],
&PTE_::element_[Element::CHLORINE],
&PTE_::element_[Element::ARGON],
&PTE_::element_[Element::POTASSIUM],
&PTE_::element_[Element::CALCIUM],
&PTE_::element_[Element::SCANDIUM],
&PTE_::element_[Element::TITANIUM],
&PTE_::element_[Element::VANADIUM],
&PTE_::element_[Element::CHROMIUM],
&PTE_::element_[Element::MANGANESE],
&PTE_::element_[Element::IRON],
&PTE_::element_[Element::COBALT],
&PTE_::element_[Element::NICKEL],
&PTE_::element_[Element::COPPER],
&PTE_::element_[Element::ZINC],
&PTE_::element_[Element::GALLIUM],
&PTE_::element_[Element::GERMANIUM],
&PTE_::element_[Element::ARSENIC],
&PTE_::element_[Element::SELENIUM],
&PTE_::element_[Element::BROMINE],
&PTE_::element_[Element::KRYPTON],
&PTE_::element_[Element::RUBIDIUM],
&PTE_::element_[Element::STRONTIUM],
&PTE_::element_[Element::YTTRIUM],
&PTE_::element_[Element::ZIRCONIUM],
&PTE_::element_[Element::NIOBIUM],
&PTE_::element_[Element::MOLYBDENUM],
&PTE_::element_[Element::TECHNETIUM],
&PTE_::element_[Element::RUTHENIUM],
&PTE_::element_[Element::RHODIUM],
&PTE_::element_[Element::PALLADIUM],
&PTE_::element_[Element::SILVER],
&PTE_::element_[Element::CADMIUM],
&PTE_::element_[Element::INDIUM],
&PTE_::element_[Element::TIN],
&PTE_::element_[Element::ANTIMONY],
&PTE_::element_[Element::TELLURIUM],
&PTE_::element_[Element::IODINE],
&PTE_::element_[Element::XENON],
&PTE_::element_[Element::CAESIUM],
&PTE_::element_[Element::BARIUM],
&PTE_::element_[Element::LANTHANUM],
&PTE_::element_[Element::CERIUM],
&PTE_::element_[Element::PRASEODYMIUM],
&PTE_::element_[Element::NEODYMIUM],
&PTE_::element_[Element::PROMETHIUM],
&PTE_::element_[Element::SAMARIUM],
&PTE_::element_[Element::EUROPIUM],
&PTE_::element_[Element::GADOLINIUM],
&PTE_::element_[Element::TERBIUM],
&PTE_::element_[Element::DYSPROSIUM],
&PTE_::element_[Element::HOLMIUM],
&PTE_::element_[Element::ERBIUM],
&PTE_::element_[Element::THULIUM],
&PTE_::element_[Element::YTTERBIUM],
&PTE_::element_[Element::LUTETIUM],
&PTE_::element_[Element::HAFNIUM],
&PTE_::element_[Element::TANTALUM],
&PTE_::element_[Element::TUNGSTEN],
&PTE_::element_[Element::RHENIUM],
&PTE_::element_[Element::OSMIUM],
&PTE_::element_[Element::IRIDIUM],
&PTE_::element_[Element::PLATINUM],
&PTE_::element_[Element::GOLD],
&PTE_::element_[Element::MERCURY],
&PTE_::element_[Element::THALLIUM],
&PTE_::element_[Element::LEAD],
&PTE_::element_[Element::BISMUTH],
&PTE_::element_[Element::POLONIUM],
&PTE_::element_[Element::ASTATINE],
&PTE_::element_[Element::RADON],
&PTE_::element_[Element::FRANCIUM],
&PTE_::element_[Element::RADIUM],
&PTE_::element_[Element::ACTINIUM],
&PTE_::element_[Element::THORIUM],
&PTE_::element_[Element::PROTACTINIUM],
&PTE_::element_[Element::URANIUM],
&PTE_::element_[Element::NEPTUNIUM],
&PTE_::element_[Element::PLUTONIUM],
&PTE_::element_[Element::AMERICIUM],
&PTE_::element_[Element::CURIUM],
&PTE_::element_[Element::BERKELIUM],
&PTE_::element_[Element::CALIFORNIUM],
&PTE_::element_[Element::EINSTEINIUM],
&PTE_::element_[Element::FERMIUM],
&PTE_::element_[Element::MENDELEVIUM],
&PTE_::element_[Element::NOBELIUM],
&PTE_::element_[Element::LAWRENCIUM],
&PTE_::element_[Element::DUBNIUM],
&PTE_::element_[Element::JOLIOTIUM],
&PTE_::element_[Element::RUTHERFORDIUM],
&PTE_::element_[Element::BOHRIUM],
&PTE_::element_[Element::HAHNIUM],
&PTE_::element_[Element::MEITNERIUM],
&PTE_::element_[Element::UNUNNILIUM],
&PTE_::element_[Element::UNUNNINIUM],
&PTE_::element_[Element::UNUNBIUM]
};
Element::Element()
: name_(BALL_ELEMENT_NAME_DEFAULT),
symbol_(BALL_ELEMENT_SYMBOL_DEFAULT),
group_(BALL_ELEMENT_GROUP_DEFAULT),
period_(BALL_ELEMENT_PERIOD_DEFAULT),
atomic_number_(BALL_ELEMENT_ATOMICNUMBER_DEFAULT),
atomic_weight_(BALL_ELEMENT_ATOMICWEIGHT_DEFAULT),
atomic_radius_(BALL_ELEMENT_ATOMICRADIUS_DEFAULT),
covalent_radius_(BALL_ELEMENT_COVALENTRADIUS_DEFAULT),
van_der_waals_radius_(BALL_ELEMENT_VANDERWAALSRADIUS_DEFAULT),
is_metal_(BALL_ELEMENT_IS_METAL_DEFAULT),
electronegativity_(BALL_ELEMENT_ELECTRONEGATIVITY_DEFAULT)
{
}
Element::Element(const Element& element)
: name_(element.name_),
symbol_(element.symbol_),
group_(element.group_),
period_(element.period_),
atomic_number_(element.atomic_number_),
atomic_weight_(element.atomic_weight_),
atomic_radius_(element.atomic_radius_),
covalent_radius_(element.covalent_radius_),
van_der_waals_radius_(element.van_der_waals_radius_),
is_metal_(element.is_metal_),
electronegativity_(element.electronegativity_)
{
}
Element::Element
(const String& name,
const String& symbol,
Element::Group group,
Element::Period period,
Element::AtomicNumber atomic_number,
float atomic_weight,
float atomic_radius,
float covalent_radius,
float van_der_waals_radius,
bool is_metal,
float electronegativity)
: name_(name),
symbol_(symbol),
group_(group),
period_(period),
atomic_number_(atomic_number),
atomic_weight_(atomic_weight),
atomic_radius_(atomic_radius),
covalent_radius_(covalent_radius),
van_der_waals_radius_(van_der_waals_radius),
is_metal_(is_metal),
electronegativity_(electronegativity)
{
}
Element::~Element()
{
}
ostream& operator << (ostream& s, const Element& element)
{
s << element.name_ << ' '
<< element.symbol_ << ' '
<< element.group_ << ' '
<< element.period_ << ' '
<< element.atomic_number_ << ' '
<< element.atomic_weight_ << ' '
<< element.atomic_radius_ << ' '
<< element.covalent_radius_ << ' '
<< element.van_der_waals_radius_ << ' '
<< element.is_metal_ << ' '
<< element.electronegativity_ << ' ';
return s;
}
bool Element::isMetal() const
{
return is_metal_;
}
Element& Element::operator = (const Element& element)
{
name_ = element.name_;
symbol_ = element.symbol_;
group_ = element.group_;
period_ = element.period_;
atomic_number_ = element.atomic_number_;
atomic_weight_ = element.atomic_weight_;
atomic_radius_ = element.atomic_radius_;
covalent_radius_ = element.covalent_radius_;
van_der_waals_radius_ = element.van_der_waals_radius_;
is_metal_ = element.is_metal_;
electronegativity_ = element.electronegativity_;
return *this;
}
PTE_::PTE_()
{
}
PTE_::PTE_(const PTE_& /*pte*/)
{
// no nonstatic members to copy
}
PTE_::~PTE_()
{
}
Element& PTE_::getElement(Position atomic_number)
{
// atomic number 1 should point us to array-index 0 ..
atomic_number--;
if (atomic_number < Element::NUMBER_OF_ELEMENTS)
{
return *atomic_number_to_element_[atomic_number];
}
else
{
return Element::UNKNOWN;
}
}
Element& PTE_::getElement(const String& symbol)
{
if (symbol.isEmpty())
{
return Element::UNKNOWN;
}
char symbol_buffer[] = { '\0', '\0', '\0', '\0' };
SymbolToElement compare = { symbol_buffer, 0 };
if (symbol.size() == 1)
{
symbol_buffer[0] = toupper(symbol[0]);
}
else
{
if (symbol.size() == 2)
{
symbol_buffer[0] = toupper(symbol[0]);
symbol_buffer[1] = toupper(symbol[1]);
}
else
{
symbol_buffer[0] = toupper(symbol[0]);
symbol_buffer[1] = toupper(symbol[1]);
symbol_buffer[2] = toupper(symbol[2]);
}
}
SymbolToElement* result = (SymbolToElement*)::bsearch
((const void*)&compare,
(const void*)symbol_to_element_,
Element::NUMBER_OF_ELEMENTS,
sizeof(SymbolToElement),
PTEcompare_);
if (result == 0)
{
return Element::UNKNOWN;
}
return *(result->element);
}
bool PTE_::apply(UnaryProcessor<Element>& processor)
{
if (!processor.start())
{
return false;
}
Processor::Result result;
for (Position position = 0; position < Element::NUMBER_OF_ELEMENTS; ++position)
{
result = processor(element_[position]);
if (result <= Processor::BREAK)
{
return result == Processor::BREAK;
}
}
return processor.finish();
}
PTE_ PTE; // not conform to naming convention but fakes operator[] and operator() to be static functions.
# ifdef BALL_NO_INLINE_FUNCTIONS
# include <BALL/KERNEL/PTE.iC>
# endif
} // namespace BALL
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