Exemplos de parseformula em Python

Exemplo n.º 1

Arquivo: eqcalc.py Projeto: alchemyst/Equilibrium-Calculations

 def __init__(self, name, DGf, A, B, C, D, Ho, So):
     self.name = name
     self.DGf = DGf
     self.A = A
     self.B = B
     self.C = C
     self.D = D
     self.Ho = Ho
     self.So = So
     self.parsed = atomparser.parseformula(name)

Exemplo n.º 2

Arquivo: stoichmatrix.py Projeto: alchemyst/Equilibrium-Calculations

#!/usr/bin/env python

import atomparser
import numpy
from functools import reduce

compounds = ['MgO', 'Al2O3', 'H2O', 'Mg(OH)2', 'Al(OH)3']

parsedcompounds = [atomparser.parseformula(f) for f in compounds]
commonelements = reduce(set.union, (set(g.distinctelements()) for g in parsedcompounds))

S = numpy.array([g.counts(commonelements) for g in parsedcompounds]).T

print(compounds)
print(commonelements)
print(S)