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| from decimal import Decimal, getcontext
import re
from sympy import symbols, Matrix, linsolve, Rational
from collections import defaultdict
getcontext().prec = 100
class FormulaParser:
@staticmethod
def parse(formula: str) -> dict:
elements = {}
pattern = re.compile(r"([A-Z][a-z]?)([\d.]*)?")
idx = 0
while idx < len(formula):
m = pattern.match(formula, idx)
if not m:
raise ValueError(f"Invalid formula at: {formula[idx:]}")
elem, num = m.group(1), m.group(2)
coeff = Decimal(num) if num else Decimal(1)
elements[elem] = elements.get(elem, Decimal(0)) + coeff
idx = m.end()
return elements
class AtomicMassReader:
@staticmethod
def read(filename="atomic_masses.txt") -> dict:
masses = {}
try:
with open(filename, 'r') as f:
for line in f:
line = line.strip()
if not line or line.startswith('#'):
continue
parts = line.split()
if len(parts) != 2:
raise ValueError(f"Line format error: {line}")
masses[parts[0]] = Decimal(parts[1])
except FileNotFoundError:
raise FileNotFoundError(f"File {filename} not found")
if not masses:
raise ValueError("Atomic masses file empty")
return masses
class SynthesisCalculator:
def __init__(self, atomic_masses: dict):
self.atomic_masses = atomic_masses
self.target = {}
self.target_mm = Decimal(0)
self.reagents = []
self.reagent_formulas = []
self.molar_masses = []
def input_target(self):
f = input("Enter target formula: ").strip()
self.target = FormulaParser.parse(f)
for e, c in self.target.items():
if e not in self.atomic_masses:
raise ValueError(f"Mass of element {e} not defined")
self.target_mm += c * self.atomic_masses[e]
print(f"Parsed: {self.target}")
print(f"Target molar mass = {self.target_mm.normalize()} g/mol")
def input_reagents(self):
n = int(input("Enter number of reagents: "))
for i in range(n):
f = input(f"Reagent {i+1} formula: ").strip()
self.reagent_formulas.append(f)
parsed = FormulaParser.parse(f)
mm = sum(parsed[e] * self.atomic_masses[e] for e in parsed)
self.reagents.append(parsed)
self.molar_masses.append(mm)
print(f"{f} molar mass = {mm.normalize()} g/mol")
def validate(self):
tgt = set(self.target)
prov = set().union(*(r.keys() for r in self.reagents))
miss = tgt - prov
extra = prov - tgt
if miss:
print(f"Error: Missing elements: {miss}")
exit()
if extra:
print(f"Warning: Extra elements: {extra}")
def solve_basis(self):
elems = sorted(set(self.target) | set().union(*(r.keys() for r in self.reagents)))
A = [[r.get(e, Decimal(0)) for r in self.reagents] for e in elems]
b = [self.target.get(e, Decimal(0)) for e in elems]
A_rat = [[Rational(str(val)) for val in row] for row in A]
b_rat = [Rational(str(val)) for val in b]
vars = symbols(f'x0:{len(self.reagents)}')
sol = linsolve((Matrix(A_rat), Matrix(b_rat)), vars)
if not sol:
print("Error: No exact solution for 1 mol target.")
exit()
tup = next(iter(sol))
base = {}
for i, r in enumerate(tup):
base[vars[i]] = Decimal(r.p) / Decimal(r.q)
return base, elems
def calculate(self):
t = input("Input type (0 mass g, 1 moles): ").strip()
if t not in ['0','1']:
print("Invalid type")
exit()
v = Decimal(input("Amount: ").strip())
n = v / self.target_mm if t=='0' else v
print(f"Target moles = {n.normalize()}")
base, elems = self.solve_basis()
print("\nReagent requirements:\n" + "="*40)
total_mass = Decimal(0)
for i, var in enumerate(sorted(base.keys(), key=lambda x: int(str(x)[1:]))):
moles = base[var] * n
mass = moles * self.molar_masses[i]
total_mass += mass
print(f"Reagent {i+1} ({self.reagent_formulas[i]}):")
print(f" Moles: {moles.normalize():.10f} mol")
print(f" Mass: {mass.normalize():.10f} g\n")
print(f"Total mass = {total_mass.normalize():.10f} g")
print("Verification:")
for e in elems:
actual = sum((base[symbols(f'x{i}')] * n) * r.get(e, Decimal(0))
for i, r in enumerate(self.reagents))
target_amt = self.target.get(e, Decimal(0)) * n
print(f"{e}: target {target_amt.normalize():.10f}, actual {actual.normalize():.10f}")
def main():
print("High-Precision Compound Synthesis Calculator")
print("="*60)
try:
masses = AtomicMassReader.read()
print(f"Loaded elements: {', '.join(masses.keys())}")
except Exception as e:
print(e)
exit()
calc = SynthesisCalculator(masses)
calc.input_target()
calc.input_reagents()
calc.validate()
calc.calculate()
if __name__ == "__main__":
main()
|
