Create isopotomacLib.py

isopotomacLib.py

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+from itertools import product
+
+class Isotope:
+    def __init__(self, symbol, mass_number):
+        self.symbol = symbol
+        self.mass_number = mass_number
+        self.superscript = self.generate_superscript(str(mass_number))
+    
+    def generate_superscript(self, text):
+        """
+        Generate superscript text based on mass number.
+        
+        Parameters:
+            text (str): Text to convert to superscript.
+        
+        Returns:
+            superscript_text (str): Superscript version of the input text.
+        """
+        superscript_mapping = {
+            '0': '⁰',
+            '1': '¹',
+            '2': '²',
+            '3': '³',
+            '4': '⁴',
+            '5': '⁵',
+            '6': '⁶',
+            '7': '⁷',
+            '8': '⁸',
+            '9': '⁹',
+        }
+        
+        superscript_text = ''.join([superscript_mapping.get(char, char) for char in text])
+        
+        return superscript_text
+    
+    def mass_number_dict(self):
+        """
+        Generate a dictionary of mass numbers for the isotopes.
+        
+        Returns:
+            mass_number_dict (dict): Dictionary containing isotopes as keys
+                                     and their corresponding mass numbers as values.
+        """
+        if self.superscript:
+            symbol_with_superscript = self.symbol + self.superscript
+        else:
+            symbol_with_superscript = self.symbol
+        return {symbol_with_superscript: self.mass_number}
+
+def calculate_isotopomers(elements):
+    """
+    Calculate isotopomers using brute-force method.
+    
+    Parameters:
+        elements (list): List of tuples containing Isotope objects for each element.
+    
+    Returns:
+        isotopomers (list): List of isotopomers generated using brute-force method.
+    """
+    isotopomers = []
+    
+    # Generate all possible combinations of isotopes for each element
+    isotope_combinations = product(*elements)
+    
+    # Iterate over each combination to calculate isotopomers
+    for combination in isotope_combinations:
+        isotopomer_mass_numbers = {}
+        for isotope in combination:
+            isotopomer_mass_numbers.update(isotope.mass_number_dict())
+        isotopomers.append(isotopomer_mass_numbers)
+    
+    return isotopomers
+
+def sum_mass_numbers(isotopomers):
+    """
+    Calculate the sum of mass numbers for each chemical formula in the isotopomers list.
+    
+    Parameters:
+        isotopomers (list): List of dictionaries where keys are chemical formulas
+                            and values are mass numbers.
+    
+    Returns:
+        formula_mass_sum (list): List of dictionaries where keys are chemical formulas
+                                 and values are the sum of mass numbers for each formula.
+    """
+    formula_mass_sum = []
+    
+    for isotopomer in isotopomers:
+        formula = ''.join(isotopomer.keys())
+        mass_sum = sum(isotopomer.values())
+        formula_mass_sum.append({formula: mass_sum})
+    
+    return formula_mass_sum
+
+def remove_duplicates_and_count(isotopomers):
+    """
+    Remove duplicates from isotopomers dictionaries and count the remaining lists.
+    
+    Parameters:
+        isotopomers (list): List of dictionaries where keys are chemical formulas
+                            and values are lists of mass numbers.
+    
+    Returns:
+        remaining_lists (int): Number of unique lists remaining after removing duplicates.
+    """
+    # Convert isotopomers to sets of tuples for easier comparison
+    sets_of_tuples = [frozenset(isotopomer.items()) for isotopomer in isotopomers]
+    
+    # Remove duplicates
+    unique_sets_of_tuples = []
+    for set_of_tuples in sets_of_tuples:
+        if set_of_tuples not in unique_sets_of_tuples:
+            unique_sets_of_tuples.append(set_of_tuples)
+    
+    # Convert back to dictionaries
+    unique_isotopomers = [dict(set_of_tuples) for set_of_tuples in unique_sets_of_tuples]
+    
+    return len(unique_isotopomers)
+