From 7f9f381d550dc1c691da08f09fe05632ec3e3e45 Mon Sep 17 00:00:00 2001
From: VsevolodX <79542055+VsevolodX@users.noreply.github.com>
Date: Fri, 13 Sep 2024 12:22:45 -0700
Subject: [PATCH] update: use class to pass exact properties

---
 src/py/mat3ra/made/tools/build/interface/__init__.py |  6 ++++--
 src/py/mat3ra/made/tools/calculate.py                | 12 +++++++++---
 2 files changed, 13 insertions(+), 5 deletions(-)

diff --git a/src/py/mat3ra/made/tools/build/interface/__init__.py b/src/py/mat3ra/made/tools/build/interface/__init__.py
index 96b23080..bda37268 100644
--- a/src/py/mat3ra/made/tools/build/interface/__init__.py
+++ b/src/py/mat3ra/made/tools/build/interface/__init__.py
@@ -3,7 +3,7 @@
 import numpy as np
 
 from mat3ra.made.material import Material
-from ...calculate import calculate_film_substrate_interaction_metric
+from ...calculate import calculate_film_substrate_interaction_metric, InteractionCalculatorParameters
 from ...modify import displace_interface_part
 from ...analyze import calculate_on_xy_grid
 from .builders import (
@@ -40,13 +40,15 @@ def get_optimal_film_displacement(
     grid_range_y=(-0.5, 0.5),
     use_cartesian_coordinates=False,
     calculator: Callable = calculate_film_substrate_interaction_metric,
+    calculator_parameters: InteractionCalculatorParameters = InteractionCalculatorParameters(),
 ):
+    calculator_parameters_dict = calculator_parameters.dict()
     x_values, y_values, results_matrix = calculate_on_xy_grid(
         material,
         modifier=displace_interface_part,
         modifier_parameters={},
         calculator=calculator,
-        calculator_parameters={"shadowing_radius": 2.5, "metric_function": get_sum_of_inverse_distances_squared},
+        calculator_parameters=calculator_parameters_dict,
         grid_size_xy=grid_size_xy,
         grid_offset_position=grid_offset_position,
         grid_range_x=grid_range_x,
diff --git a/src/py/mat3ra/made/tools/calculate.py b/src/py/mat3ra/made/tools/calculate.py
index 87007fec..34893ec9 100644
--- a/src/py/mat3ra/made/tools/calculate.py
+++ b/src/py/mat3ra/made/tools/calculate.py
@@ -2,6 +2,7 @@
 
 import numpy as np
 from mat3ra.made.tools.convert.utils import InterfacePartsEnum
+from pydantic import BaseModel
 
 from ..material import Material
 from .analyze import get_surface_area, get_surface_atom_indices
@@ -132,18 +133,23 @@ def calculate_interfacial_energy(
     return surface_energy_film + surface_energy_substrate - adhesion_energy
 
 
+class InteractionCalculatorParameters(BaseModel):
+    shadowing_radius: float = 2.5
+    interaction_function: Callable = get_sum_of_inverse_distances_squared
+
+
 @decorator_handle_periodic_boundary_conditions(cutoff=0.25)
 def calculate_film_substrate_interaction_metric(
     material: Material,
     shadowing_radius: float = 2.5,
-    metric_function: Callable = get_sum_of_inverse_distances_squared,
+    interaction_function: Callable = get_sum_of_inverse_distances_squared,
 ) -> float:
     """
     Calculate the interaction metric between the film and substrate.
     Args:
         material (Material): The interface Material object.
         shadowing_radius (float): The shadowing radius to detect the surface atoms, in Angstroms.
-        metric_function (Callable): The metric function to use for the calculation of the interaction.
+        interaction_function (Callable): The metric function to use for the calculation of the interaction.
 
     Returns:
         float: The calculated norm.
@@ -170,4 +176,4 @@ def calculate_film_substrate_interaction_metric(
     film_coordinates_values = np.array(film_atoms_surface_coordinates.values)
     substrate_coordinates_values = np.array(substrate_atoms_surface_coordinates.values)
 
-    return metric_function(film_coordinates_values, substrate_coordinates_values)
+    return interaction_function(film_coordinates_values, substrate_coordinates_values)