update: 1% difference

src/py/mat3ra/made/tools/utils/perturbation.py

@@ -117,22 +117,19 @@ def __init__(
         axis: str = "x",
         **data: Any,
     ):
-        function = self._create_function(amplitude, wavelength, phase, axis)
+        w = sp.Symbol(axis)
+        function = amplitude * sp.sin(2 * sp.pi * w / wavelength + phase)
         variables = [axis]
         super().__init__(function=function, variables=variables, **data)
         self.amplitude = amplitude
         self.wavelength = wavelength
         self.phase = phase
         self.axis = axis
 
-    def _create_function(self, amplitude: float, wavelength: float, phase: float, axis: str) -> sp.Expr:
-        w = sp.Symbol(axis)
-        return amplitude * sp.sin(2 * sp.pi * w / wavelength + phase)
-
     def get_json(self) -> dict:
         return {
             "type": self.__class__.__name__,
-            "function": str(self.function),
+            "function": "sine_wave",
             "variables": self.variables,
             "amplitude": self.amplitude,
             "wavelength": self.wavelength,

tests/py/unit/test_tools_build_perturbation.py

@@ -39,12 +39,12 @@ def test_distance_preserved_sine_perturbation():
     # Check selected atoms to avoid using 100+ atoms fixture
     assertion_utils.assert_deep_almost_equal([0.0, 0.0, 0.5], perturbed_slab.basis.coordinates.values[0])
     assertion_utils.assert_deep_almost_equal(
-        [0.201132951, 0.1, 0.546942315], perturbed_slab.basis.coordinates.values[42]
+        [0.197552693, 0.1, 0.546942315], perturbed_slab.basis.coordinates.values[42]
     )
     # Value taken from visually inspected notebook
     expected_cell = Cell(
-        vector1=[23.517094, 0.0, 0.0],
-        vector2=[-11.758818, 21.367367, 0.0],
+        vector1=[24.087442, 0.0, 0.0],
+        vector2=[-12.043583, 21.367367, 0.0],
         vector3=[0.0, 0.0, 20.0],
     )
     assertion_utils.assert_deep_almost_equal(expected_cell.vectors_as_array, perturbed_slab.basis.cell.vectors_as_array)