python在化学中的应用_如何用矩阵平衡python2.7中的化学方程

# Find minimum integer coefficients for a chemical reaction like

# A * NaOH + B * H2SO4 -> C * Na2SO4 + D * H20

import sympy

import re

# match a single element and optional count, like Na2

ELEMENT_CLAUSE = re.compile("([A-Z][a-z]?)([0-9]*)")

def parse_compound(compound):

"""

Given a chemical compound like Na2SO4,

return a dict of element counts like {"Na":2, "S":1, "O":4}

"""

assert "(" not in compound, "This parser doesn't grok subclauses"

return {el: (int(num) if num else 1) for el, num in ELEMENT_CLAUSE.findall(compound)}

def main():

print("\nPlease enter left-hand list of compounds, separated by spaces:")

lhs_strings = input().split()

lhs_compounds = [parse_compound(compound) for compound in lhs_strings]

print("\nPlease enter right-hand list of compounds, separated by spaces:")

rhs_strings = input().split()

rhs_compounds = [parse_compound(compound) for compound in rhs_strings]

# Get canonical list of elements

els = sorted(set().union(*lhs_compounds, *rhs_compounds))

els_index = dict(zip(els, range(len(els))))

# Build matrix to solve

w = len(lhs_compounds) + len(rhs_compounds)

h = len(els)

A = [[0] * w for _ in range(h)]

# load with element coefficients

for col, compound in enumerate(lhs_compounds):

for el, num in compound.items():

row = els_index[el]

A[row][col] = num

for col, compound in enumerate(rhs_compounds, len(lhs_compounds)):

for el, num in compound.items():

row = els_index[el]

A[row][col] = -num # invert coefficients for RHS

# Solve using Sympy for absolute-precision math

A = sympy.Matrix(A)

# find first basis vector == primary solution

coeffs = A.nullspace()[0]

# find least common denominator, multiply through to convert to integer solution

coeffs *= sympy.lcm([term.q for term in coeffs])

# Display result

lhs = " + ".join(["{} {}".format(coeffs[i], s) for i, s in enumerate(lhs_strings)])

rhs = " + ".join(["{} {}".format(coeffs[i], s) for i, s in enumerate(rhs_strings, len(lhs_strings))])

print("\nBalanced solution:")

print("{} -> {}".format(lhs, rhs))

if __name__ == "__main__":

main()

像这样跑

^{pr2}$