Store arrays in class PropertyArrayExtractor

src/pymatlib/core/property_array_extractor.py

+import numpy as np
+import sympy as sp
+from dataclasses import dataclass, field
+from pymatlib.core.alloy import Alloy
+from pymatlib.core.typedefs import MaterialProperty
+
+
+@dataclass
+class PropertyArrayExtractor:
+    """
+    Extracts arrays of property values from an Alloy at specified temperatures.
+    Attributes:
+        alloy (Alloy): The alloy object containing material properties.
+        temperature_array (np.ndarray): Array of temperature values to evaluate properties at.
+        symbol (sp.Symbol): Symbol to use for property evaluation (e.g., u.center()).
+        # density_array (np.ndarray): Extracted density values corresponding to temperature_array.
+        specific_enthalpy_array (np.ndarray): Extracted specific enthalpy values.
+        energy_density_array (np.ndarray): Extracted energy density values.
+    """
+    alloy: Alloy
+    temperature_array: np.ndarray
+    symbol: sp.Symbol
+
+    # Arrays will be populated during extraction
+    # density_array: np.ndarray = field(default_factory=lambda: np.array([]))
+    specific_enthalpy_array: np.ndarray = field(default_factory=lambda: np.array([]))
+    energy_density_array: np.ndarray = field(default_factory=lambda: np.array([]))
+
+    def __post_init__(self):
+        """Initialize arrays after instance creation."""
+        # Extract property arrays after initialization if temperature array is provided.
+        if len(self.temperature_array) >= 2:
+            self.extract_all_arrays()
+
+    def extract_property_array(self, property_name: str) -> np.ndarray:
+        """
+        Extract array of property values at each temperature point using the provided symbol.
+        Args:
+            property_name (str): Name of the property to extract.
+        Returns:
+            np.ndarray: Array of property values corresponding to temperature_array.
+        Raises:
+            ValueError: If property doesn't exist or isn't a MaterialProperty.
+        """
+        # Get the property from the alloy
+        property_obj = getattr(self.alloy, property_name, None)
+        # Check if property exists
+        if property_obj is None:
+            raise ValueError(f"Property '{property_name}' not found in alloy")
+        # Check if it's a MaterialProperty
+        if isinstance(property_obj, MaterialProperty):
+            # Use the symbolic temperature variable from the MaterialProperty
+            print(f"self.symbol: {self.symbol}")
+            return property_obj.evalf(self.symbol, self.temperature_array)
+        else:
+            raise ValueError(f"Property '{property_name}' is not a MaterialProperty")
+
+    def extract_all_arrays(self) -> None:
+        """Extract arrays for all supported properties."""
+        # Extract density array if available
+        # if hasattr(self.alloy, 'density') and self.alloy.density is not None:
+            # self.density_array = self.extract_property_array('density')
+        # Extract specific enthalpy array if available
+        if hasattr(self.alloy, 'specific_enthalpy') and self.alloy.specific_enthalpy is not None:
+            self.specific_enthalpy_array = self.extract_property_array('specific_enthalpy')
+        # Extract energy density array if available
+        if hasattr(self.alloy, 'energy_density') and self.alloy.energy_density is not None:
+            self.energy_density_array = self.extract_property_array('energy_density')