Source Code for Module lib.periodic_table

  1  ############################################################################### 
  2  #                                                                             # 
  3  # Copyright (C) 2013 Edward d'Auvergne                                        # 
  4  #                                                                             # 
  5  # This file is part of the program relax (http://www.nmr-relax.com).          # 
  6  #                                                                             # 
  7  # This program is free software: you can redistribute it and/or modify        # 
  8  # it under the terms of the GNU General Public License as published by        # 
  9  # the Free Software Foundation, either version 3 of the License, or           # 
 10  # (at your option) any later version.                                         # 
 11  #                                                                             # 
 12  # This program is distributed in the hope that it will be useful,             # 
 13  # but WITHOUT ANY WARRANTY; without even the implied warranty of              # 
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 15  # GNU General Public License for more details.                                # 
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 18  # along with this program.  If not, see <http://www.gnu.org/licenses/>.       # 
 19  #                                                                             # 
 20  ############################################################################### 
 21   
 22  # Module docstring. 
 23  """Module containing a Python object representation of the period table.""" 
 24   
 25  # relax module imports. 
 26  from lib.errors import RelaxError 
 27   
 28   
 29 -class Table: 
 30      """The periodic table object.""" 
 31   
 32 -    def __init__(self): 
 33          """Set up the object.""" 
 34   
 35          # Initialise some data structures. 
 36          self.symbol = [] 
 37          self.name = [] 
 38   
 39   
 40 -    def add(self, Z=None, symbol=None, name=None): 
 41          """Add an element to the table. 
 42   
 43          @keyword Z:         The atomic number. 
 44          @type Z:            int 
 45          @keyword symbol:    The atomic symbol. 
 46          @type symbol:       str 
 47          @keyword name:      The chemical element name. 
 48          @type name:         str 
 49          """ 
 50   
 51          # Check that Z is correctly ordered. 
 52          if Z != len(self.symbol)+1: 
 53              raise RelaxError("Incorrect setup.") 
 54   
 55          # Append the values. 
 56          self.symbol.append(symbol) 
 57          self.name.append(name) 
 58   
 59   
 60 -    def lookup_z_to_symbol(self, Z=None): 
 61          """Return the atomic symbol corresponding to the atomic number. 
 62   
 63          @keyword Z:         The atomic number. 
 64          @type Z:            int 
 65          @return:            The atomic symbol. 
 66          @rtype:             str 
 67          """ 
 68   
 69          # Direct lookup. 
 70          return self.symbol[Z-1] 
 71   
 72   
 73   
 74  # Initialise the table. 
 75  periodic_table = Table() 
 76   
 77  # Populate the table. 
 78  periodic_table.add(Z=1,   symbol='H',   name='Hydrogen') 
 79  periodic_table.add(Z=2,   symbol='He',  name='Helium') 
 80  periodic_table.add(Z=3,   symbol='Li',  name='Lithium') 
 81  periodic_table.add(Z=4,   symbol='Be',  name='Beryllium') 
 82  periodic_table.add(Z=5,   symbol='B',   name='Boron') 
 83  periodic_table.add(Z=6,   symbol='C',   name='Carbon') 
 84  periodic_table.add(Z=7,   symbol='N',   name='Nitrogen') 
 85  periodic_table.add(Z=8,   symbol='O',   name='Oxygen') 
 86  periodic_table.add(Z=9,   symbol='F',   name='Fluorine') 
 87  periodic_table.add(Z=10,  symbol='Ne',  name='Neon') 
 88  periodic_table.add(Z=11,  symbol='Na',  name='Sodium') 
 89  periodic_table.add(Z=12,  symbol='Mg',  name='Magnesium') 
 90  periodic_table.add(Z=13,  symbol='Al',  name='Aluminium') 
 91  periodic_table.add(Z=14,  symbol='Si',  name='Silicon') 
 92  periodic_table.add(Z=15,  symbol='P',   name='Phosphorus') 
 93  periodic_table.add(Z=16,  symbol='S',   name='Sulfur') 
 94  periodic_table.add(Z=17,  symbol='Cl',  name='Chlorine') 
 95  periodic_table.add(Z=18,  symbol='Ar',  name='Argon') 
 96  periodic_table.add(Z=19,  symbol='K',   name='Potassium') 
 97  periodic_table.add(Z=20,  symbol='Ca',  name='Calcium') 
 98  periodic_table.add(Z=21,  symbol='Sc',  name='Scandium') 
 99  periodic_table.add(Z=22,  symbol='Ti',  name='Titanium') 
100  periodic_table.add(Z=23,  symbol='V',   name='Vanadium') 
101  periodic_table.add(Z=24,  symbol='Cr',  name='Chromium') 
102  periodic_table.add(Z=25,  symbol='Mn',  name='Manganese') 
103  periodic_table.add(Z=26,  symbol='Fe',  name='Iron') 
104  periodic_table.add(Z=27,  symbol='Co',  name='Cobalt') 
105  periodic_table.add(Z=28,  symbol='Ni',  name='Nickel') 
106  periodic_table.add(Z=29,  symbol='Cu',  name='Copper') 
107  periodic_table.add(Z=30,  symbol='Zn',  name='Zinc') 
108  periodic_table.add(Z=31,  symbol='Ga',  name='Gallium') 
109  periodic_table.add(Z=32,  symbol='Ge',  name='Germanium') 
110  periodic_table.add(Z=33,  symbol='As',  name='Arsenic') 
111  periodic_table.add(Z=34,  symbol='Se',  name='Selenium') 
112  periodic_table.add(Z=35,  symbol='Br',  name='Bromine') 
113  periodic_table.add(Z=36,  symbol='Kr',  name='Krypton') 
114  periodic_table.add(Z=37,  symbol='Rb',  name='Rubidium') 
115  periodic_table.add(Z=38,  symbol='Sr',  name='Strontium') 
116  periodic_table.add(Z=39,  symbol='Y',   name='Yttrium') 
117  periodic_table.add(Z=40,  symbol='Zr',  name='Zirconium') 
118  periodic_table.add(Z=41,  symbol='Nb',  name='Niobium') 
119  periodic_table.add(Z=42,  symbol='Mo',  name='Molybdenum') 
120  periodic_table.add(Z=43,  symbol='Tc',  name='Technetium') 
121  periodic_table.add(Z=44,  symbol='Ru',  name='Ruthenium') 
122  periodic_table.add(Z=45,  symbol='Rh',  name='Rhodium') 
123  periodic_table.add(Z=46,  symbol='Pd',  name='Palladium') 
124  periodic_table.add(Z=47,  symbol='Ag',  name='Silver') 
125  periodic_table.add(Z=48,  symbol='Cd',  name='Cadmium') 
126  periodic_table.add(Z=49,  symbol='In',  name='Indium') 
127  periodic_table.add(Z=50,  symbol='Sn',  name='Tin') 
128  periodic_table.add(Z=51,  symbol='Sb',  name='Antimony') 
129  periodic_table.add(Z=52,  symbol='Te',  name='Tellurium') 
130  periodic_table.add(Z=53,  symbol='I',   name='Iodine') 
131  periodic_table.add(Z=54,  symbol='Xe',  name='Xenon') 
132  periodic_table.add(Z=55,  symbol='Cs',  name='Caesium') 
133  periodic_table.add(Z=56,  symbol='Ba',  name='Barium') 
134  periodic_table.add(Z=57,  symbol='La',  name='Lanthanum') 
135  periodic_table.add(Z=58,  symbol='Ce',  name='Cerium') 
136  periodic_table.add(Z=59,  symbol='Pr',  name='Praseodymium') 
137  periodic_table.add(Z=60,  symbol='Nd',  name='Neodymium') 
138  periodic_table.add(Z=61,  symbol='Pm',  name='Promethium') 
139  periodic_table.add(Z=62,  symbol='Sm',  name='Samarium') 
140  periodic_table.add(Z=63,  symbol='Eu',  name='Europium') 
141  periodic_table.add(Z=64,  symbol='Gd',  name='Gadolinium') 
142  periodic_table.add(Z=65,  symbol='Tb',  name='Terbium') 
143  periodic_table.add(Z=66,  symbol='Dy',  name='Dysprosium') 
144  periodic_table.add(Z=67,  symbol='Ho',  name='Holmium') 
145  periodic_table.add(Z=68,  symbol='Er',  name='Erbium') 
146  periodic_table.add(Z=69,  symbol='Tm',  name='Thulium') 
147  periodic_table.add(Z=70,  symbol='Yb',  name='Ytterbium') 
148  periodic_table.add(Z=71,  symbol='Lu',  name='Lutetium') 
149  periodic_table.add(Z=72,  symbol='Hf',  name='Hafnium') 
150  periodic_table.add(Z=73,  symbol='Ta',  name='Tantalum') 
151  periodic_table.add(Z=74,  symbol='W',   name='Tungsten') 
152  periodic_table.add(Z=75,  symbol='Re',  name='Rhenium') 
153  periodic_table.add(Z=76,  symbol='Os',  name='Osmium') 
154  periodic_table.add(Z=77,  symbol='Ir',  name='Iridium') 
155  periodic_table.add(Z=78,  symbol='Pt',  name='Platinum') 
156  periodic_table.add(Z=79,  symbol='Au',  name='Gold') 
157  periodic_table.add(Z=80,  symbol='Hg',  name='Mercury') 
158  periodic_table.add(Z=81,  symbol='Tl',  name='Thallium') 
159  periodic_table.add(Z=82,  symbol='Pb',  name='Lead') 
160  periodic_table.add(Z=83,  symbol='Bi',  name='Bismuth') 
161  periodic_table.add(Z=84,  symbol='Po',  name='Polonium') 
162  periodic_table.add(Z=85,  symbol='At',  name='Astatine') 
163  periodic_table.add(Z=86,  symbol='Rn',  name='Radon') 
164  periodic_table.add(Z=87,  symbol='Fr',  name='Francium') 
165  periodic_table.add(Z=88,  symbol='Ra',  name='Radium') 
166  periodic_table.add(Z=89,  symbol='Ac',  name='Actinium') 
167  periodic_table.add(Z=90,  symbol='Th',  name='Thorium') 
168  periodic_table.add(Z=91,  symbol='Pa',  name='Protactinium') 
169  periodic_table.add(Z=92,  symbol='U',   name='Uranium') 
170  periodic_table.add(Z=93,  symbol='Np',  name='Neptunium') 
171  periodic_table.add(Z=94,  symbol='Pu',  name='Plutonium') 
172  periodic_table.add(Z=95,  symbol='Am',  name='Americium') 
173  periodic_table.add(Z=96,  symbol='Cm',  name='Curium') 
174  periodic_table.add(Z=97,  symbol='Bk',  name='Berkelium') 
175  periodic_table.add(Z=98,  symbol='Cf',  name='Californium') 
176  periodic_table.add(Z=99,  symbol='Es',  name='Einsteinium') 
177  periodic_table.add(Z=100, symbol='Fm',  name='Fermium') 
178  periodic_table.add(Z=101, symbol='Md',  name='Mendelevium') 
179  periodic_table.add(Z=102, symbol='No',  name='Nobelium') 
180  periodic_table.add(Z=103, symbol='Lr',  name='Lawrencium') 
181  periodic_table.add(Z=104, symbol='Rf',  name='Rutherfordium') 
182  periodic_table.add(Z=105, symbol='Db',  name='Dubnium') 
183  periodic_table.add(Z=106, symbol='Sg',  name='Seaborgium') 
184  periodic_table.add(Z=107, symbol='Bh',  name='Bohrium') 
185  periodic_table.add(Z=108, symbol='Hs',  name='Hassium') 
186  periodic_table.add(Z=109, symbol='Mt',  name='Meitnerium') 
187  periodic_table.add(Z=110, symbol='Ds',  name='Darmstadtium') 
188  periodic_table.add(Z=111, symbol='Rg',  name='Roentgenium') 
189  periodic_table.add(Z=112, symbol='Cn',  name='Copernicium') 
190  periodic_table.add(Z=113, symbol='Uut', name='Ununtrium') 
191  periodic_table.add(Z=114, symbol='Fl',  name='Flerovium') 
192  periodic_table.add(Z=115, symbol='Uup', name='Ununpentium') 
193  periodic_table.add(Z=116, symbol='Lv',  name='Livermorium') 
194  periodic_table.add(Z=117, symbol='Uus', name='Ununseptium') 
195  periodic_table.add(Z=118, symbol='Uuo', name='Ununoctium') 
196