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element.py
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# coding: utf-8
# Copyright © 2016 YunXing Zuo, WeiJi Hsiao
__author__ = 'YunXing Zuo, WeiJi Hsiao'
__email__ = '[email protected]'
__date__ = 'Oct. 25, 2016'
class ElementDoesNotExistError(Exception):
def __init__(self, arg):
self.__unknown_element = arg
def __str__(self):
return "It seems that element {} doesn't exist.".format(repr(self.__unknown_element))
class Element(object):
def __init__(self, arg):
"""
Create a Element object.
Args:
arg (str/int): An atomic symbol string or an atomic number.
"""
if arg in elements_dict:
self.__atomic_symbol = arg
self.__atomic_number = elements_dict[arg]
self.__atomic_mass = elements_data[self.atomic_number][3]
self.__atomic_radius = elements_data[self.atomic_number][4]
self.__atomic_radius_cal = elements_data[self.atomic_number][5]
self.__van_der_waals_radius = elements_data[self.atomic_number][6]
else:
for symbol, number in elements_dict.items():
if number == arg:
self.__atomic_symbol = symbol
self.__atomic_number = number
self.__atomic_mass = elements_data[self.atomic_number][3]
self.__atomic_radius = elements_data[self.atomic_number][4]
self.__atomic_radius_cal = elements_data[self.atomic_number][5]
self.__van_der_waals_radius = elements_data[self.atomic_number][6]
break
else:
raise ElementDoesNotExistError(arg)
def __repr__(self):
return self.__atomic_symbol
def __eq__(self, other):
if isinstance(other, Element):
if self.atomic_number == other.atomic_number:
return True
return False
def __gt__(self, other):
if isinstance(other, Element):
if self.atomic_number > other.atomic_number:
return True
return False
def __lt__(self, other):
if isinstance(other, Element):
if self.atomic_number < other.atomic_number:
return True
return False
@property
def atomic_symbol(self):
return self.__atomic_symbol
@property
def atomic_number(self):
return self.__atomic_number
@property
def atomic_mass(self):
return self.__atomic_mass
@property
def atomic_radius(self):
return self.__atomic_radius
@property
def atomic_radius_cal(self):
return self.__atomic_radius_cal
@property
def van_der_waals_radius(self):
return self.__van_der_waals_radius
elements_dict = {
"H":1,
"He":2,
"Li":3,
"Be":4,
"B":5,
"C":6,
"N":7,
"O":8,
"F":9,
"Ne":10,
"Na":11,
"Mg":12,
"Al":13,
"Si":14,
"P":15,
"S":16,
"Cl":17,
"Ar":18,
"K":19,
"Ca":20,
"Sc":21,
"Ti":22,
"V":23,
"Cr":24,
"Mn":25,
"Fe":26,
"Co":27,
"Ni":28,
"Cu":29,
"Zn":30,
"Ga":31,
"Ge":32,
"As":33,
"Se":34,
"Br":35,
"Kr":36,
"Rb":37,
"Sr":38,
"Y":39,
"Zr":40,
"Nb":41,
"Mo":42,
"Tc":43,
"Ru":44,
"Rh":45,
"Pd":46,
"Ag":47,
"Cd":48,
"In":49,
"Sn":50,
"Sb":51,
"Te":52,
"I":53,
"Xe":54,
"Cs":55,
"Ba":56,
"La":57,
"Ce":58,
"Pr":59,
"Nd":60,
"Pm":61,
"Sm":62,
"Eu":63,
"Gd":64,
"Tb":65,
"Dy":66,
"Ho":67,
"Er":68,
"Tm":69,
"Yb":70,
"Lu":71,
"Hf":72,
"Ta":73,
"W":74,
"Re":75,
"Os":76,
"Ir":77,
"Pt":78,
"Au":79,
"Hg":80,
"Tl":81,
"Pb":82,
"Bi":83,
"Po":84,
"At":85,
"Rn":86,
"Fr":87,
"Ra":88,
"Ac":89,
"Th":90,
"Pa":91,
"U":92,
"Np":93,
"Pu":94,
"Am":95,
"Cm":96,
"Bk":97,
"Cf":98,
"Es":99,
"Fm":100,
"Md":101,
"No":102,
"Lr":103,
"Rf":104,
"Db":105,
"Sg":106,
"Bh":107,
"Hs":108,
"Mt":109,
"Ds":110,
"Rg":111,
"Cn":112,
"Uut":113,
"Uuq":114,
"Uup":115,
"Uuh":116,
"Uus":117,
"Uuo":118,
}
elements_data = [
[0,"X","X",None,None,None,None,None,None],
[1,"H","Hydrogen",1.00794,25,53,120,38,None],
[2,"He","Helium",4.002602,None,31,140,32,None],
[3,"Li","Lithium",6.941,145,167,182,134,None,152],
[4,"Be","Beryllium",9.012182,105,112,153,90,85,112],
[5,"B","Boron",10.811,85,87,192,82,73],
[6,"C","Carbon",12.0107,70,67,170,77,60],
[7,"N","Nitrogen",14.0067,65,56,155,75,54],
[8,"O","Oxygen",15.9994,60,48,152,73,53],
[9,"F","Fluorine",18.9984032,50,42,147,71,53],
[10,"Ne","Neon",20.1797,None,38,154,69,None],
[11,"Na","Sodium",22.98976928,180,190,227,154,None,186],
[12,"Mg","Magnesium",24.3050,150,145,173,130,127,160],
[13,"Al","Aluminium",26.9815386,125,118,184,118,111,143],
[14,"Si","Silicon",28.0855,110,111,210,111,102],
[15,"P","Phosphorus",30.973762,100,98,180,106,94],
[16,"S","Sulfur",32.065,100,88,180,102,95],
[17,"Cl","Chlorine",35.453,100,79,175,99,93],
[18,"Ar","Argon",39.948,71,71,188,97,96],
[19,"K","Potassium",39.0983,220,243,275,196,None,227],
[20,"Ca","Calcium",40.078,180,194,231,174,133,197],
[21,"Sc","Scandium",44.955912,160,184,211,144,114,162],
[22,"Ti","Titanium",47.867,140,176,None,136,108,147],
[23,"V","Vanadium",50.9415,135,171,None,125,106,134],
[24,"Cr","Chromium",51.9961,140,166,None,127,103,128],
[25,"Mn","Manganese",54.938045,140,161,None,139,103,127],
[26,"Fe","Iron",55.845,140,156,None,125,102,126],
[27,"Co","Cobalt",58.933195,135,152,None,126,96,125],
[28,"Ni","Nickel",58.6934,135,149,163,121,101,124],
[29,"Cu","Copper",63.546,135,145,140,138,120,128],
[30,"Zn","Zinc",65.38,135,142,139,131,None,134],
[31,"Ga","Gallium",69.723,130,136,187,126,121,135],
[32,"Ge","Germanium",72.64,125,125,211,122,114],
[33,"As","Arsenic",74.92160,115,114,185,119,106],
[34,"Se","Selenium",78.96,115,103,190,116,107],
[35,"Br","Bromine",79.904,115,94,185,114,110],
[36,"Kr","Krypton",83.798,None,88,202,110,108],
[37,"Rb","Rubidium",85.4678,235,265,303,211,None,248],
[38,"Sr","Strontium",87.62,200,219,249,192,139,215],
[39,"Y","Yttrium",88.90585,180,212,None,162,124,180],
[40,"Zr","Zirconium",91.224,155,206,None,148,121,160],
[41,"Nb","Niobium",92.90638,145,198,None,137,116,146],
[42,"Mo","Molybdenum",95.96,145,190,None,145,113,139],
[43,"Tc","Technetium",None,135,183,None,156,110,136],
[44,"Ru","Ruthenium",101.07,130,178,None,126,103,134],
[45,"Rh","Rhodium",102.90550,135,173,None,135,106,134],
[46,"Pd","Palladium",106.42,140,169,163,131,112,137],
[47,"Ag","Silver",107.8682,160,165,172,153,137,144],
[48,"Cd","Cadmium",112.411,155,161,158,148,None,151],
[49,"In","Indium",114.818,155,156,193,144,146,167],
[50,"Sn","Tin",118.710,145,145,217,141,132],
[51,"Sb","Antimony",121.760,145,133,206,138,127],
[52,"Te","Tellurium",127.60,140,123,206,135,121],
[53,"I","Iodine",126.90447,140,115,198,133,125],
[54,"Xe","Xenon",131.293,None,108,216,130,122],
[55,"Cs","Caesium",132.9054519,260,298,343,225,None,265],
[56,"Ba","Barium",137.327,215,253,268,198,149,222],
[57,"La","Lanthanum",138.90547,195,None,None,169,139,187],
[58,"Ce","Cerium",140.116,185,None,None,None,131,181.8],
[59,"Pr","Praseodymium",140.90765,185,247,None,None,128,182.4],
[60,"Nd","Neodymium",144.242,185,206,None,None,None,181.4],
[61,"Pm","Promethium",None,185,205,None,None,None,183.4],
[62,"Sm","Samarium",150.36,185,238,None,None,None,180.4],
[63,"Eu","Europium",151.964,185,231,None,None,None,180.4],
[64,"Gd","Gadolinium",157.25,180,233,None,None,132,180.4],
[65,"Tb","Terbium",158.92535,175,225,None,None,None,177.3],
[66,"Dy","Dysprosium",162.500,175,228,None,None,None,178.1],
[67,"Ho","Holmium",164.93032,175,None,None,None,None,176.2],
[68,"Er","Erbium",167.259,175,226,None,None,None,176.1],
[69,"Tm","Thulium",168.93421,175,222,None,None,None,175.9],
[70,"Yb","Ytterbium",173.054,175,222,None,None,None,176],
[71,"Lu","Lutetium",174.9668,175,217,None,160,131,173.8],
[72,"Hf","Hafnium",178.49,155,208,None,150,122,159],
[73,"Ta","Tantalum",180.94788,145,200,None,138,119,146],
[74,"W","Tungsten",183.84,135,193,None,146,115,139],
[75,"Re","Rhenium",186.207,135,188,None,159,110,137],
[76,"Os","Osmium",190.23,130,185,None,128,109,135],
[77,"Ir","Iridium",192.217,135,180,None,137,107,135.5],
[78,"Pt","Platinum",195.084,135,177,175,128,110,138.5],
[79,"Au","Gold",196.966569,135,174,166,144,123,144],
[80,"Hg","Mercury",200.59,150,171,155,149,None,151],
[81,"Tl","Thallium",204.3833,190,156,196,148,150,170],
[82,"Pb","Lead",207.2,180,154,202,147,137],
[83,"Bi","Bismuth",208.98040,160,143,207,146,135],
[84,"Po","Polonium",None,190,135,197,None,129],
[85,"At","Astatine",None,None,None,202,None,138],
[86,"Rn","Radon",None,None,120,220,145,133],
[87,"Fr","Francium",None,None,None,348,None,None,None],
[88,"Ra","Radium",None,215,None,283,None,159,None],
[89,"Ac","Actinium",None,195,None,None,None,140],
[90,"Th","Thorium",232.03806,180,None,None,None,136,179],
[91,"Pa","Protactinium",231.03588,180,None,None,None,129,163],
[92,"U","Uranium",238.02891,175,None,186,None,118,156],
[93,"Np","Neptunium",None,175,None,None,None,116,155],
[94,"Pu","Plutonium",None,175,None,None,None,None,159],
[95,"Am","Americium",None,175,None,None,None,None,173],
[96,"Cm","Curium",None,None,None,None,None,None,174],
[97,"Bk","Berkelium",None,None,None,None,None,None,170],
[98,"Cf","Californium",None,None,None,None,None,None,186],
[99,"Es","Einsteinium",None,None,None,None,None,None,186],
[100,"Fm","Fermium",None,None,None,None,None,None,None],
[101,"Md","Mendelevium",None,None,None,None,None,None,None],
[102,"No","Nobelium",None,None,None,None,None,None,None],
[103,"Lr","Lawrencium",None,None,None,None,None,None,None],
[104,"Rf","Rutherfordium",None,None,None,None,None,131,None],
[105,"Db","Dubnium",None,None,None,None,None,126,None],
[106,"Sg","Seaborgium",None,None,None,None,None,121,None],
[107,"Bh","Bohrium",None,None,None,None,None,119,None],
[108,"Hs","Hassium",None,None,None,None,None,118,None],
[109,"Mt","Meitnerium",None,None,None,None,None,113,None],
[110,"Ds","Darmstadtium",None,None,None,None,None,112,None],
[111,"Rg","Roentgenium",None,None,None,None,None,118,None],
[112,"Cn","Copernicium",None,None,None,None,None,130,None],
[113,"Uut","Ununtrium",None,None,None,None,None,None,None],
[114,"Uuq","Ununquadium",None,None,None,None,None,None,None],
[115,"Uup","Ununpentium",None,None,None,None,None,None,None],
[116,"Uuh","Ununhexium",None,None,None,None,None,None,None],
[117,"Uus","Ununseptium",None,None,None,None,None,None,None],
[118,"Uuo","Ununoctium",None,None,None,None,None,None,None]
]