コード例 #1
0
def helper_search(prev_row, max_c, element_list, last_index, repetitions, empty_formula, terminate, restrict):
    this_row = [(0, empty_formula)]
    while repetitions < 1 and last_index < len(element_list):
        last_index += 1
        if last_index == len(element_list):
            terminate = True
        else:
            this_mass = element_list[last_index]['freqisotope']['mass'] * scalar
            this_mass_int = element_list[last_index]['freqisotope']['mass_int'] * scalar
            repetitions = int(math.ceil(max_c / min(this_mass, this_mass_int))) + 1
    repetitions -= 1
    if not terminate:
        this_mass = element_list[last_index]['freqisotope']['mass'] * scalar
        this_mass_int = element_list[last_index]['freqisotope']['mass_int'] * scalar
        for c in range(1, max_c):
            if min(this_mass, this_mass_int) < c:
                (prev_mass, prev_formula) = prev_row[c]
                (other_mass, other_formula) = prev_row[c - this_mass_int]
                if prev_mass < this_mass + other_mass:
                    new_formula = other_formula.copy()
                    new_formula[element_list[last_index]] += 1
                    if the_7rules.rule1(new_formula,restrict):
                        this_row.append((this_mass + other_mass, new_formula))
                    else:
                        this_row.append(prev_row[c])
                else:
                    this_row.append(prev_row[c])
            else:
                this_row.append(prev_row[c])
    return this_row, last_index, repetitions, terminate
コード例 #2
0
def helper_search(mass_min, mass_max, formula_mass, formula, last_index, delta, restrict):
    """
    This function is called when the formula_mass is less than the mass_max
    It attempts to add a new element and
        if still in the mass tolerance window and complies with the first rule
            calls itself recursively
    :param mass_min: Minimum mass accepted for solution
    :param mass_max: Maximum mass accepted for solution
    :param formula_mass: The mass of the formula now
    :param formula: The formula now
    :param last_index: The last element added
    :param delta: Computation error allowed
    :return: not explicit, it adds to global list of formulas all 7rules complying formulas
    """
    for index, element in enumerate(formula):
        if index >= last_index:
            new_formula_mass = formula_mass + element['freqisotope']['mass']
            if mass_max - new_formula_mass >= -delta:
                new_formula = formula.copy()
                new_formula[element] += 1
                if new_formula_mass - mass_min >= -delta:
                    # formula in tolerance interval, add it to solutions
                    if filter_formula(new_formula, restrict):
                        formulas.append(new_formula)
                else:
                    if rule1(new_formula, restrict):
                        # still some mass left, keep searching
                        helper_search(mass_min, mass_max, new_formula_mass, new_formula, index, delta, restrict)