10進数→34進数ジェネレーター

def dec_to_base33(num):
    characters = "0123456789ABCDEFGHJKLMNPQRSTUVWXYZ"  # IとOを除外
    if num < 0 or num >= 33**2:
        raise ValueError("Number out of range (must be between 0 and 1088).")
    
    return characters[num // 33] + characters[num % 33]

def base33_to_dec(s):
    characters = "0123456789ABCDEFGHJKLMNPQRSTUVWXYZ"
    if len(s) != 2 or any(c not in characters for c in s):
        raise ValueError("Invalid base33 number.")
    
    return characters.index(s[0]) * 33 + characters.index(s[1])

def sort_base33(lst):
    return sorted(lst, key=base33_to_dec)

# 使用例
number = 123  # 10進数の数値
base33_result = dec_to_base33(number)
print(f"{number} in decimal is {base33_result} in base 33.")

# 33進数を10進数に戻す
converted_back = base33_to_dec(base33_result)
print(f"{base33_result} in base 33 is {converted_back} in decimal.")

# 33進数のリストをソート
base33_numbers = ["02", "10", "ZZ", "AB", "01"]
sorted_base33 = sort_base33(base33_numbers)
print(f"Sorted: {sorted_base33}")

def base33_to_dec(s):
    characters = "0123456789ABCDEFGHJKLMNPQRSTUVWXYZ"  # IとOを除外
    return characters.index(s[0]) * 33 + characters.index(s[1])

def sort_and_renumber_hetatm_lines(pdb_file_path):
    hetatm_lines = []
    with open(pdb_file_path, 'r') as file:
        for line in file:
            if line.startswith("HETATM"):
                hetatm_lines.append(line)
                
    # 14-15列目に基づいてソート
    hetatm_lines.sort(key=lambda x: base33_to_dec(x[13:15]))
    
    # 新しい原子番号を割り当て
    renumbered_lines = []
    for i, line in enumerate(hetatm_lines, start=1):
        # 新しい原子番号を設定（7-11列目）
        new_line = line[:6] + f"{i:5d}" + line[11:]
        renumbered_lines.append(new_line)
    
    return renumbered_lines

# PDBファイルのパスを指定してください
pdb_file_path = 'path/to/your/pdb_file.pdb'

# ソートされ、原子番号が再割り当てされたHETATM行を取得
renumbered_hetatm_lines = sort_and_renumber_hetatm_lines(pdb_file_path)

# 結果を表示（または必要に応じてファイルに保存）
for line in renumbered_hetatm_lines:
    print(line, end='')