class RelaxationAnalyzerTest(unittest.TestCase):
    def setUp(self):
        p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Li2O'),
                             check_for_POTCAR=False)
        s1 = p.structure
        p = Poscar.from_file(os.path.join(test_dir, 'CONTCAR.Li2O'),
                             check_for_POTCAR=False)
        s2 = p.structure
        self.analyzer = RelaxationAnalyzer(s1, s2)

    def test_vol_and_para_changes(self):
        for k, v in self.analyzer.get_percentage_lattice_parameter_changes().items():
            self.assertAlmostEqual(-0.0092040921155279731, v)
            latt_change = v
        vol_change = self.analyzer.get_percentage_volume_change()
        self.assertAlmostEqual(-0.0273589101391,
                               vol_change)
        # This is a simple cubic cell, so the latt and vol change are simply
        # Related. So let's test that.
        self.assertAlmostEqual((1 + latt_change) ** 3 - 1, vol_change)

    def test_get_percentage_bond_dist_changes(self):
        for k, v in self.analyzer.get_percentage_bond_dist_changes().items():
            for k2, v2 in v.items():
                self.assertAlmostEqual(-0.009204092115527862, v2)

    def get_percentage_bond_distance_change(self, n):
        """
        Bond distance change after the introduction of interstitial.

        Args:
            n: index of interstitials
        """
        def_struct = self._structs[n:n + 1][0]  # copy
        def_struct.remove(-1)
        rv = RelaxationAnalyzer(self._blk_struct, def_struct)
        return rv.get_percentage_bond_dist_changes()

    def get_percentage_lattice_parameter_change(self, n):
        """
        Lattice parameter change after the introduction of interstitial

        Args:
            n: index of interstitials
        """
        def_struct = self._structs[n:n + 1][0]  # copy
        def_struct.remove(-1)
        rv = RelaxationAnalyzer(self._blk_struct, def_struct)
        return rv.get_percentage_lattice_parameter_changes()

    def get_percentage_volume_change(self, n):
        """
        Volume change after the introduction of interstitial

        Args:
            n: index of interstitials
        """
        def_struct = self._structs[n:n + 1][0]
        def_struct.remove(-1)
        rv = RelaxationAnalyzer(self._blk_struct, def_struct)
        return rv.get_percentage_volume_change()

 def setUp(self):
     p = Poscar.from_file(os.path.join(test_dir, 'POSCAR.Li2O'),
                          check_for_POTCAR=False)
     s1 = p.structure
     p = Poscar.from_file(os.path.join(test_dir, 'CONTCAR.Li2O'),
                          check_for_POTCAR=False)
     s2 = p.structure
     self.analyzer = RelaxationAnalyzer(s1, s2)