updaet: wip on passivation builders

src/py/mat3ra/made/tools/build/passivation/builders.py

@@ -0,0 +1,68 @@
+from typing import List
+from ...build import BaseBuilder
+from mat3ra.made.material import Material
+from .configuration import PassivationConfiguration
+
+
+class PassivationBuilder(BaseBuilder):
+    """
+    Base class for passivation builders.
+    """
+
+    def _generate(self, configuration: PassivationConfiguration) -> List[Material]:
+        return [self.create_passivated_material(configuration)]
+
+    def _update_material_name(self, material, configuration):
+        material = super()._update_material_name(material, configuration)
+        material.name += f" {configuration.passivant}-passivated"
+        return material
+
+    def _update_material_basis(self, material, configuration):
+        return super()._update_material_basis(material, configuration)
+
+    def create_passivated_material(self, configuration: PassivationConfiguration) -> Material:
+        raise NotImplementedError
+
+    def _add_passivant_atoms(self, material: Material, coordinates: list, passivant: str) -> Material:
+        """
+        Add passivant atoms to the provided coordinates in the material.
+
+        Args:
+            material (Material): The material object to add passivant atoms to.
+            coordinates (list): The coordinates to add passivant atoms to.
+            passivant (str): The chemical symbol of the passivating atom (e.g., 'H').
+
+        Returns:
+            Material: The material object with passivation atoms added.
+        """
+        for coord in coordinates:
+            material.add_atom(passivant, coord)
+        return material
+
+
+class SurfacePassivationBuilder(PassivationBuilder):
+    """
+    Builder for passivating a surface.
+
+    Detects surface atoms lokking along Z axis and passivates either the top or bottom surface or both.
+    """
+
+    def create_passivated_material(self, configuration: PassivationConfiguration) -> Material:
+        # Reference to the passivate_surface function
+        # startLine: 56
+        # endLine: 99
+        pass
+
+
+class EdgePassivationBuilder(PassivationBuilder):
+    """
+    Builder for passivating an edge.
+
+    Detects edge atoms looking perpendicular to the Z axis and passivates them.
+    """
+
+    def create_passivated_material(self, configuration: PassivationConfiguration) -> Material:
+        # Reference to the passivate_edges function
+        # startLine: 100
+        # endLine: 143
+        pass