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MolarMass.py
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__author__ = 'Deon Hua and Timothy Mui'
#Data obtained from NIST
elementDict = {"H": 1.00794000, "He": 4.00260200, "Li": 6.94100000, "Be": 9.01218200, "B": 10.81100000, "C": 12.01070000, "N": 14.00670000, "O": 15.99940000, "F": 18.99840320, "Ne": 20.17970000, "Na": 22.98976928, "Mg": 24.30500000, "Al": 26.98153860, "Si": 28.08550000, "P": 30.97376200, "S": 32.06500000, "Cl": 35.45300000, "Ar": 39.94800000, "K": 39.09830000, "Ca": 40.07800000, "Sc": 44.95591200, "Ti": 47.86700000, "V": 50.94150000, "Cr": 51.99610000, "Mn": 54.93804500, "Fe": 55.84500000, "Co": 58.93319500, "Ni": 58.69340000, "Cu": 63.54600000, "Zn": 65.38000000, "Ga": 69.72300000, "Ge": 72.64000000, "As": 74.92160000, "Se": 78.96000000, "Br": 79.90400000, "Kr": 83.79800000, "Rb": 85.46780000, "Sr": 87.62000000, "Y": 88.90585000, "Zr": 91.22400000, "Nb": 92.90638000, "Mo": 95.96000000, "Tc": 98.00000000, "Ru": 101.07000000, "Rh": 102.90550000, "Pd": 106.42000000, "Ag": 107.86820000, "Cd": 112.41100000, "In": 114.81800000, "Sn": 118.71000000, "Sb": 121.76000000, "Te": 127.60000000, "I": 126.90447000, "Xe": 131.29300000, "Cs": 132.90545190, "Ba": 137.32700000, "La": 138.90547000, "Ce": 140.11600000, "Pr": 140.90765000, "Nd": 144.24200000, "Pm": 145.00000000, "Sm": 150.36000000, "Eu": 151.96400000, "Gd": 157.25000000, "Tb": 158.92535000, "Dy": 162.50000000, "Ho": 164.93032000, "Er": 167.25900000, "Tm": 168.93421000, "Yb": 173.05400000, "Lu": 174.96680000, "Hf": 178.49000000, "Ta": 180.94788000, "W": 183.84000000, "Re": 186.20700000, "Os": 190.23000000, "Ir": 192.21700000, "Pt": 195.08400000, "Au": 196.96656900, "Hg": 200.59000000, "Tl": 204.38330000, "Pb": 207.20000000, "Bi": 208.98040000, "Po": 209.00000000, "At": 210.00000000, "Rn": 222.00000000, "Fr": 223.00000000, "Ra": 226.00000000, "Ac": 227.00000000, "Th": 232.03806000, "Pa": 231.03588000, "U": 238.02891000, "Np": 237.00000000, "Pu": 244.00000000, "Am": 243.00000000, "Cm": 247.00000000, "Bk": 247.00000000, "Cf": 251.00000000, "Es": 252.00000000, "Fm": 257.00000000, "Md": 258.00000000, "No": 259.00000000, "Lr": 262.00000000, "Rf": 265.00000000, "Db": 268.00000000, "Sg": 271.00000000, "Bh": 272.00000000, "Hs": 270.00000000, "Mt": 276.00000000, "Ds": 281.00000000, "Rg": 280.00000000, "Cn": 285.00000000}
def get_molar_mass(raw_formula):
if check_formula(raw_formula):
return calculate_molar(parse_formula(raw_formula))
else:
return None
def check_formula(raw_formula):
elements = parse_formula(raw_formula)
for x in elements:
try:
elementDict[x[0]]
except KeyError:
return False
return True
def parse_formula(raw_formula):
raw_formula = "".join(raw_formula.split())
if raw_formula and bracket_check(raw_formula):
formula = []
elements = []
x = 0
#Checker for the first char
if raw_formula[x].isdigit(): # Digit
number = raw_formula[x]
while x+1 < len(raw_formula) and raw_formula[x+1].isdigit():
x += 1
number += raw_formula[x]
x_formula = int(number)
elif raw_formula[x].isalpha(): # Letter
formula += raw_formula[x]
x_formula = 1
elif raw_formula[x] == "(": # Open Bracket
x_formula = 1
else: # Anything else
return [["!", 0]]
x += 1
while x < len(raw_formula): # Goes through each character of raw_formula (except for ones covered already)
if raw_formula[x] == "(":
if formula:
elements.extend(parse_elements(formula, x_formula))
formula = []
elif raw_formula [x] == ")":
if x+1 < len(raw_formula) and raw_formula[x+1].isdigit():
x += 1
number = raw_formula[x]
while x+1 < len(raw_formula) and raw_formula[x+1].isdigit():
x += 1
number += raw_formula[x]
x_subformula = int(number)
else:
x_subformula = 1
elements.extend(parse_elements(formula, x_formula*x_subformula))
formula = []
elif raw_formula[x] == "*":
elements.extend(parse_elements(formula, x_formula))
formula = []
if x+1 < len(raw_formula) and raw_formula[x+1].isdigit():
x += 1
number = raw_formula[x]
while x+1 < len(raw_formula) and raw_formula[x+1].isdigit():
x += 1
number += raw_formula [x]
x_formula = int(number)
else:
x_formula = 1
elif raw_formula[x].isalpha() or raw_formula[x].isdigit():
formula += raw_formula[x]
else:
return [["!", 0]]
x += 1
if formula:
elements.extend(parse_elements(formula, x_formula))
return elements
else:
return [["!", 0]]
'''
Called by parse_formula to return arrays of element names and their multiplier.
'''
def parse_elements (formula, x_formula):
elements = []
element = ""
multiplier = 1
x = 0
while x < len(formula):
if formula[x].isupper(): # Capital Letter
if element:
elements.append([element,multiplier*x_formula])
multiplier = 1
element = formula[x]
elif element and formula[x].islower(): # Lower Case
try: # Must be uppercase letter before lowercase letter
if formula[x-1].isupper():
element += formula[x]
else:
return [["!",0]]
except IndexError:
return [["!",0]]
elif formula[x].isdigit(): #Digit
number = formula[x]
while x+1 < len(formula) and formula[x+1].isdigit():
x += 1
number += formula [x]
multiplier = int(number)
else:
return [["!",0]]
x += 1
elements.append([element,multiplier*x_formula])
return elements
def calculate_molar(elements):
mass = 0
for x in elements:
mass += elementDict[x[0]]*x[1]
return mass
def bracket_check(input_string):
brackets = []
for x in input_string:
if x == "(":
brackets.extend(x)
elif x == ")":
if len(brackets) == 0:
return False
elif brackets.pop() == "(":
continue
else:
return False
if len(brackets) == 0:
return True
else:
return False