Feature/SOF-7282 feat: add interface between twisted materials #162
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src/py/mat3ra/made/tools/analyze.py
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| @@ -557,3 +557,26 @@ def calculate_on_xy_grid( | |||
| results_matrix[i, j] = result | |||
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| return x_values, y_values, results_matrix | |||
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| def calculate_moire_periodicity(lattice_a: float, lattice_b: float, twist_angle: float) -> Tuple[float, float]: | |||
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This should go to Lattice
src/py/mat3ra/made/tools/analyze.py
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| @@ -557,3 +557,26 @@ def calculate_on_xy_grid( | |||
| results_matrix[i, j] = result | |||
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| return x_values, y_values, results_matrix | |||
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| def calculate_moire_periodicity(lattice_a: float, lattice_b: float, twist_angle: float) -> Tuple[float, float]: | |||
| ######################################################################################## | ||
| # Twisted Interface Builders # | ||
| ######################################################################################## | ||
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| for m in range(max_size + 1): | ||
| for p in range(1, max_size + 1): | ||
| for q in range(max_size + 1): | ||
| angle = np.degrees(np.arctan2(n * q - m * p, n * p + m * q)) |
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This should take into account the lattice
| ribbon_length (int): Length of the nanoribbon in unit cells. | ||
| distance_z (float): Vertical distance between layers in Angstroms. | ||
| vacuum_x (int): Vacuum padding in x direction in unit cells. | ||
| vacuum_y (int): Vacuum padding in y direction in unit cells. |
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Vacuum padding should be calculated based on the shape of the resulting material
timurbazhirov
approved these changes
Sep 20, 2024
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TwsitedInterfaceConfiguration
TwsitedInterfaceBuilder