Source code for comp_chem_utils.periodic

#!/usr/bin/env python
"""Simplified version of periodic table of atomic elements"""

__author__="Pablo Baudin"
__email__="pablo.baudin@epfl.ch"


periodic_string = """1.0079     Hydrogen               H   1
4.0026     Helium                 He  2
6.941      Lithium                Li  3
9.0122     Beryllium              Be  4
10.811     Boron                  B   5
12.0107    Carbon                 C   6
14.0067    Nitrogen               N   7
15.9994    Oxygen                 O   8
18.9984    Fluorine               F   9
20.1797    Neon                   Ne  10
22.9897    Sodium                 Na  11
24.305     Magnesium              Mg  12
26.9815    Aluminum               Al  13
28.0855    Silicon                Si  14
30.9738    Phosphorus             P   15
32.065     Sulfur                 S   16
35.453     Chlorine               Cl  17
39.0983    Potassium              K   19
39.948     Argon                  Ar  18
40.078     Calcium                Ca  20
44.9559    Scandium               Sc  21
47.867     Titanium               Ti  22
50.9415    Vanadium               V   23
51.9961    Chromium               Cr  24
54.938     Manganese              Mn  25
55.845     Iron                   Fe  26
58.6934    Nickel                 Ni  28
58.9332    Cobalt                 Co  27
63.546     Copper                 Cu  29
65.39      Zinc                   Zn  30
69.723     Gallium                Ga  31
72.64      Germanium              Ge  32
74.9216    Arsenic                As  33
78.96      Selenium               Se  34
79.904     Bromine                Br  35
83.8       Krypton                Kr  36
85.4678    Rubidium               Rb  37
87.62      Strontium              Sr  38
88.9059    Yttrium                Y   39
91.224     Zirconium              Zr  40
92.9064    Niobium                Nb  41
95.94      Molybdenum             Mo  42
98         Technetium             Tc  43
101.07     Ruthenium              Ru  44
102.9055   Rhodium                Rh  45
106.42     Palladium              Pd  46
107.8682   Silver                 Ag  47
112.411    Cadmium                Cd  48
114.818    Indium                 In  49
118.71     Tin                    Sn  50
121.76     Antimony               Sb  51
126.9045   Iodine                 I   53
127.6      Tellurium              Te  52
131.293    Xenon                  Xe  54
132.9055   Cesium                 Cs  55
137.327    Barium                 Ba  56
138.9055   Lanthanum              La  57
140.116    Cerium                 Ce  58
140.9077   Praseodymium           Pr  59
144.24     Neodymium              Nd  60
145        Promethium             Pm  61
150.36     Samarium               Sm  62
151.964    Europium               Eu  63
157.25     Gadolinium             Gd  64
158.9253   Terbium                Tb  65
162.5      Dysprosium             Dy  66
164.9303   Holmium                Ho  67
167.259    Erbium                 Er  68
168.9342   Thulium                Tm  69
173.04     Ytterbium              Yb  70
174.967    Lutetium               Lu  71
178.49     Hafnium                Hf  72
180.9479   Tantalum               Ta  73
183.84     Tungsten               W   74
186.207    Rhenium                Re  75
190.23     Osmium                 Os  76
192.217    Iridium                Ir  77
195.078    Platinum               Pt  78
196.9665   Gold                   Au  79
200.59     Mercury                Hg  80
204.3833   Thallium               Tl  81
207.2      Lead                   Pb  82
208.9804   Bismuth                Bi  83
209        Polonium               Po  84
210        Astatine               At  85
222        Radon                  Rn  86
223        Francium               Fr  87
226        Radium                 Ra  88
227        Actinium               Ac  89
231.0359   Protactinium           Pa  91
232.0381   Thorium                Th  90
237        Neptunium              Np  93
238.0289   Uranium                U   92
243        Americium              Am  95
244        Plutonium              Pu  94
247        Curium                 Cm  96
247        Berkelium              Bk  97
251        Californium            Cf  98
252        Einsteinium            Es  99
257        Fermium                Fm  100
258        Mendelevium            Md  101
259        Nobelium               No  102
261        Rutherfordium          Rf  104
262        Lawrencium             Lr  103
262        Dubnium                Db  105
264        Bohrium                Bh  107
266        Seaborgium             Sg  106
268        Meitnerium             Mt  109
272        Roentgenium            Rg  111
277        Hassium                Hs  108"""

[docs]class Element(object): """Atomic elements are defined by mass, name, symbol, and atomic number.""" def __init__(self, mass, name, symbol, atomic): self.mass = mass self.name = name self.symbol = symbol self.atomic = atomic
[docs]def type_(type_): """Returns a string representation of the 'real type\_'.""" try: type_ = float(type_) if type_.is_integer(): return int if not type_.is_integer(): return float except ValueError: return str
[docs]def element(_input): """Takes periodic data as input, and returns the correct element.""" value = type_(_input) dm = 0.1 # allowed mass variation for line in periodic_string.split('\n'): e = line.split() mass = float(e[0]) name = e[1] symbol = e[2] atomic = int(e[3]) # MASS if value is float: if (mass - dm) <= _input <= (mass + dm): return Element(mass, name, symbol, atomic) # NAME if value is str and 0 < len(_input) > 2: if name == _input.capitalize(): return Element(mass, name, symbol, atomic) # SYMBOL if value is str and 0 < len(_input) <= 2: if symbol == _input.capitalize(): return Element(mass, name, symbol, atomic) # ATOMIC NUMBER if value is int: if atomic == _input: return Element(mass, name, symbol, atomic)