Add option to generate VE from Laguerre tesselation

matflow/data/scripts/damask/generate_volume_element_laguerre.py

@@ -0,0 +1,127 @@
+from __future__ import annotations
+from typing import TYPE_CHECKING
+import numpy as np
+from numpy.typing import ArrayLike
+
+try:
+    from damask import GeomGrid as grid_cls
+except ImportError:
+    from damask import Grid as grid_cls
+from damask_parse.utils import validate_volume_element, validate_orientations
+
+if TYPE_CHECKING:
+    from matflow.param_classes.orientations import Orientations
+    from matflow.param_classes.seeds import MicrostructureSeeds
+
+
+def generate_volume_element_laguerre(
+    microstructure_seeds: MicrostructureSeeds,
+    VE_grid_size: ArrayLike,
+    homog_label: str,
+    orientations: Orientations | None,
+    scale_morphology: ArrayLike | None,
+    weights: ArrayLike | None,
+    scale_update_size: bool,
+    periodic: bool,
+) -> dict:
+    """
+    Generate a volume element by Laguerre tessellation from a provided set of seeds.
+
+    Parameters
+    ----------
+    microstructure_seeds
+        Seeds for the crystals in the Laguerre tessellation.
+    VE_grid_size
+        Volume element grid size
+    homog_label
+        Homogenization scheme label.
+    orientations
+        Orientation data for the seeds.
+    scale_morphology
+        How to scale the morphology.
+    weights
+        Relative length of grains in principal directions respectively.
+    scale_update_size
+        Whether to update the grid size based on the morphology scaling.
+    periodic
+        Whether to use periodic boundary conditions on the tessellation.
+        Defaults to true.
+    """
+    grid_obj = grid_cls.from_Laguerre_tessellation(
+        cells=np.array(VE_grid_size),
+        size=np.array(microstructure_seeds.box_size),
+        seeds=np.array(microstructure_seeds.position),
+        weights=np.array(weights),
+        periodic=periodic,
+    )
+
+    if scale_morphology is not None:
+        scale_morphology = np.array(scale_morphology)
+
+        original_cells = grid_obj.cells
+        new_cells = original_cells * scale_morphology
+        grid_scaled = grid_obj.scale(new_cells)
+
+        if scale_update_size:
+            original_size = grid_obj.size
+            new_size = original_size * scale_morphology
+            grid_scaled.size = new_size
+
+        grid_obj = grid_scaled
+
+    # TODO: this needs some more thought.
+
+    if orientations is None:
+        orientations = microstructure_seeds.orientations
+        assert orientations is not None
+    # see `LatticeDirection` enum:
+    align_lookup = {
+        "A": "a",
+        "B": "b",
+        "C": "c",
+        "A_STAR": "a*",
+        "B_STAR": "b*",
+        "C_STAR": "c*",
+    }
+    unit_cell_alignment = {
+        "x": align_lookup[orientations.unit_cell_alignment.x.name],
+        "y": align_lookup[orientations.unit_cell_alignment.y.name],
+        "z": align_lookup[orientations.unit_cell_alignment.z.name],
+    }
+    type_lookup = {
+        "QUATERNION": "quat",
+        "EULER": "euler",
+    }
+    type_ = type_lookup[orientations.representation.type.name]
+    oris = {
+        "type": type_,
+        "unit_cell_alignment": unit_cell_alignment,
+    }
+
+    if type_ == "quat":
+        quat_order = orientations.representation.quat_order.name.lower().replace("_", "-")
+        oris["quaternions"] = np.array(orientations.data)
+        oris["quat_component_ordering"] = quat_order
+    elif type_ == "euler":
+        oris["euler_angles"] = np.array(orientations.data)
+        oris["euler_degrees"] = orientations.representation.euler_is_degrees
+
+    oris = validate_orientations(oris)
+    num_grains = len(microstructure_seeds.position)
+    const_phase_lab = np.array([microstructure_seeds.phase_label])[
+        np.zeros(num_grains, dtype=int)
+    ]
+    ori_idx = np.arange(num_grains)
+    volume_element = {
+        "size": grid_obj.size.astype(float).tolist(),
+        "grid_size": grid_obj.cells.tolist(),
+        "orientations": oris,
+        "element_material_idx": grid_obj.material,
+        "constituent_material_idx": np.arange(num_grains),
+        "constituent_material_fraction": np.ones(num_grains),
+        "constituent_phase_label": const_phase_lab,
+        "constituent_orientation_idx": ori_idx,
+        "material_homog": np.full(num_grains, homog_label),
+    }
+    volume_element = validate_volume_element(volume_element)
+    return {"volume_element": volume_element}

matflow/data/template_components/parameters.yaml

@@ -454,6 +454,16 @@
           - value.length.equal_to: 3
     - path: [{ "type": "list_value" }]
       condition: { value.is_instance: [int, float] }
+- type: weights
+  _validation:
+    - path: []
+      doc: relative length of grains in each of the x, y(, z) directions.
+      condition:
+        and:
+          - value.is_instance: [list]
+          - value.length.in: [2, 3]
+    - path: [{ "type": "list_value" }]
+      condition: { value.is_instance: [int] }
 - type: resolution
   _validation:
     - path: []

matflow/data/template_components/task_schemas.yaml

@@ -182,6 +182,36 @@
             type: any
           environment: damask_parse_env
 
+- objective: generate_volume_element
+  doc: Generate a volume element from microstructure seeds using a Laguerre diagram.
+  method: from_laguerre
+  inputs:
+    - parameter: microstructure_seeds
+    - parameter: VE_grid_size
+    - parameter: homog_label
+      default_value: SX
+    - parameter: orientations
+      default_value: null
+    - parameter: scale_morphology
+      default_value: null
+    - parameter: weights
+      default_value: null
+    - parameter: scale_update_size
+      default_value: true
+    - parameter: periodic
+      default_value: true
+  outputs:
+    - parameter: volume_element
+  actions:
+    - script: <<script:damask/generate_volume_element_laguerre.py>>
+      script_data_in: direct
+      script_data_out: direct
+      script_exe: python_script
+      environments:
+        - scope:
+            type: any
+          environment: damask_parse_env
+
 - objective: visualise_VE
   doc: Visualise a volume element.
   method: VTK