def search(mass, tolerance, delta, restrict):
"""
:param mass: the formula mass
:param tolerance: tolerance to accommodate equipment errors
:param delta: computation error allowed
:param restrict: True indicates CHNOPS_restricted
:return: a list of candidate formulas
"""
global formulas
formulas = []
if restrict:
formula = {element: 0 for element in CHNOPS}
# order is important, need to be decreasing
element_list = [SULFUR, PHOSPHORUS, OXYGEN, NITROGEN, CARBON, HYDROGEN]
else:
formula = {element: 0 for element in elements}
element_list = elements
# scale the input data
mass *= scalar
tolerance *= scalar
# this algorithm work with int masses
mass_total = int(math.ceil(mass) + 1)
# n is the enumber of decision points
# for this unbounded implementation: n <= number_elements * mass
# but early termination is implemented
n = len(formula) * mass_total
# initialise row 0
odd_row = []
even_row = [(0, formula) for i in range(0, mass_total)]
i = 0
last_index = -1
repetitions = 0
terminate = False
while i < n and not terminate:
i += 1
if i % 2 == 0:
(even_row, last_index, repetitions, terminate) = helper_search(odd_row, mass_total, element_list,
last_index, repetitions, formula, terminate)
(candidate_mass, candidate) = even_row[-1]
if candidate_mass - mass > tolerance + delta and len(even_row) > 1:
(candidate_mass, candidate) = even_row[-2]
candidate_mass = get_formula_mass(candidate)
if candidate_mass + tolerance - mass >= -delta and mass + tolerance - candidate_mass >= -delta and not candidate in formulas:
formulas.append(candidate)
else:
(odd_row, last_index, repetitions, terminate) = helper_search(even_row, mass_total, element_list,
last_index, repetitions, formula, terminate)
(candidate_mass, candidate) = odd_row[-1]
if candidate_mass - mass > tolerance + delta and len(odd_row) > 1:
(candidate_mass, candidate) = odd_row[-2]
if candidate_mass + tolerance - mass >= -delta and mass + tolerance - candidate_mass >= -delta and not candidate in formulas:
formulas.append(candidate)
return formulas
def find_all(mass_in, mass, i, c, a, rt):
if i == -1:
c[0] = mass / a[0]
formula = {elem: c[i] for i, elem, in enumerate(sorted_CHNOPS())}
formula_mass = get_formula_mass(formula)
if abs(formula_mass - mass_in) < 1:
formulas.append(formula)
else:
lcm = a[0] * a[i] / fractions.gcd(a[0],a[i])
l = lcm / a[i]
for j in range(0, l):
c[i] = j
m = mass - j * a[i]
r = m % a[0]
lbound = rt[i-1][r]
while m >= lbound:
find_all(mass_in, m, i-1, c, a, rt)
m = m - lcm
c[i] = c[i] + l
def rule1(formula, restrict):
"""
restrictions for the number of elements, from table 1 in 7 golden rules paper
using the largest from the two sets, rather than a consecvent set
:param formula: a formula
:param restrict: True if the formula is within restrictions
:return: true if it passes the test
"""
mass = get_formula_mass(formula)
if mass < 500:
if element_numbers_restriction(formula, 39, 72, 20, 20, 9, 10, 16, 10, 5, restrict):
return False
elif mass < 1000:
if element_numbers_restriction(formula, 78, 126, 25, 27, 9, 14, 34, 12, 8, restrict):
return False
elif mass < 2000:
if element_numbers_restriction(formula, 156, 236, 32, 63, 9, 12, 48, 12, 10, restrict):
return False
elif mass < 3000:
if element_numbers_restriction(formula, 162, 208, 48, 78, 6, 9, 16, 11, 8, restrict):
return False
return True
