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set(p)==set(pair): add_pair=False break if add_pair: pair_list.append(pair) #For every remaining pair, get the molecules, positions, and velocities for pair in pair_list: m_1=self.molecules[pair[0]] m_2=self.molecules[pair[1]] x_1=m_1.get_position() x_2=m_2.get_position() u_1=m_1.get_velocity()