import unittest
from mmpbsa_calculator import calculate_mmpbsa

# ... (previous code)

class TestMMPBSACalculator(unittest.TestCase):
    
    def test_calculate_mmpbsa_with_charmm(self):
        traj_file_path = "data/input/trajectory.xtc"
        topology_file_path = "data/input/topology.top"
        force_field = "CHARMM"
        
        results = calculate_mmpbsa(traj_file_path, topology_file_path, force_field)
        
        self.assertIsNotNone(results)
        # Add more assertions based on expected results

    def test_calculate_mmpbsa_with_amber(self):
        traj_file_path = "data/input/trajectory.xtc"
        topology_file_path = "data/input/topology.top"
        force_field = "AMBER"
        
        results = calculate_mmpbsa(traj_file_path, topology_file_path, force_field)
        
        self.assertIsNotNone(results)
        # Add more assertions based on expected results

    def test_calculate_mmpbsa_invalid_force_field(self):
        traj_file_path = "data/input/trajectory.xtc"
        topology_file_path = "data/input/topology.top"
        force_field = "INVALID"
        
        results = calculate_mmpbsa(traj_file_path, topology_file_path, force_field)
        
        self.assertIsNone(results)
        # Add assertions for expected failure

    def test_parse_gromacs_output(self):
        output = """
        Potential Energy  = -123.45 kJ/mol
        Kinetic Energy    =  67.89 kJ/mol
        Total Energy      = -55.56 kJ/mol
        """
        
        mm_energies = parse_gromacs_output(output)
        
        self.assertIsNotNone(mm_energies)
        self.assertAlmostEqual(mm_energies['Potential_Energy'], -123.45, places=2)
        self.assertAlmostEqual(mm_energies['Kinetic_Energy'], 67.89, places=2)
        self.assertAlmostEqual(mm_energies['Total_Energy'], -55.56, places=2)
    def test_display_results(self):
        results = {
            'Total_Energy': -55.56,
            'Potential_Energy': -123.45,
            'Kinetic_Energy': 67.89
        }
        
        # TODO: Implement test case for display_results function
        pass

# ... (remaining code)


if __name__ == "__main__":
    unittest.main()
