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Original file line number Diff line number Diff line change
Expand Up @@ -15,3 +15,11 @@ class StrainBuilder(BaseSingleBuilder):
def _generate(self, configuration: StrainConfiguration) -> MaterialWithBuildMetadata:
strained_material = strain(configuration.material, configuration.strain_matrix)
return MaterialWithBuildMetadata.create(strained_material.to_dict())

def _update_material_name(
self, material: MaterialWithBuildMetadata, configuration: StrainConfiguration
) -> MaterialWithBuildMetadata:
if configuration.scale_factor is not None:
base_name = configuration.material.name
material.name = f"{base_name} (scale={configuration.scale_factor:.4f})"
return material
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
from typing import Union
from typing import Optional, Union

from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
from mat3ra.made.material import Material
Expand All @@ -8,6 +8,16 @@


class StrainConfiguration(BaseConfigurationPydantic):
"""
Configuration for a strain operation on a Material.

Args:
material (Material): The Material object to be strained.
strain_matrix (Matrix3x3Schema): The 3x3 strain matrix defining the deformation.
scale_factor (Optional[float]): An optional scale factor for isotropic scaling instead of a full strain matrix.
"""

type: str = "StrainConfiguration"
material: Union[Material, MaterialWithBuildMetadata]
strain_matrix: Matrix3x3Schema
scale_factor: Optional[float] = None
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
from typing import Union
from typing import Optional, Union

from mat3ra.esse.models.core.abstract.matrix_3x3 import Matrix3x3Schema
from mat3ra.made.material import Material
Expand All @@ -23,8 +23,27 @@ def get_isotropic_strain_matrix(scale_factor: float) -> Matrix3x3Schema:

def create_strain(
material: Union[Material, MaterialWithBuildMetadata],
strain_matrix: Matrix3x3Schema,
strain_matrix: Optional[Matrix3x3Schema] = None,
scale_factor: Optional[float] = None,
) -> MaterialWithBuildMetadata:
configuration = StrainConfiguration(material=material, strain_matrix=strain_matrix)
"""
Creates a strained Material based on the provided strain matrix or scale factor.

Args:
material (Union[Material, MaterialWithBuildMetadata]): The material to be strained.
strain_matrix (Optional[Matrix3x3Schema]): The 3x3 strain matrix defining the deformation.
scale_factor (Optional[float]): An optional scale factor for isotropic scaling instead of a full strain matrix.

Returns:
MaterialWithBuildMetadata: The strained material with build metadata.
"""
if scale_factor is not None:
if scale_factor <= 0:
raise ValueError("scale_factor must be positive.")
strain_matrix = get_isotropic_strain_matrix(scale_factor)
if strain_matrix is None:
raise ValueError("Either strain_matrix or scale_factor must be provided.")

configuration = StrainConfiguration(material=material, strain_matrix=strain_matrix, scale_factor=scale_factor)
builder = StrainBuilder()
return builder.get_material(configuration)
10 changes: 10 additions & 0 deletions tests/py/unit/test_tools_build_strain.py
Original file line number Diff line number Diff line change
Expand Up @@ -24,3 +24,13 @@ def test_create_strain(material_config, strain_matrix, expected_material_config)
assert build_step.configuration["type"] == "StrainConfiguration"
assert build_step.configuration["strain_matrix"] == strain_matrix
assert build_step.build_parameters == {}


def test_create_strain_with_scale_factor():
material = Material.create(BULK_Si_CONVENTIONAL)
strained_material = create_strain(material, scale_factor=1.1)

assert strained_material.name == f"{material.name} (scale=1.1000)"
build_step = strained_material.metadata.build[-1]
assert build_step.configuration["scale_factor"] == 1.1
assert build_step.configuration["strain_matrix"] == [[1.1, 0.0, 0.0], [0.0, 1.1, 0.0], [0.0, 0.0, 1.1]]
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