From 3a3d93ad2d6b64b6691d5bea63a15063843440f4 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Mon, 24 Mar 2025 17:10:16 +0100
Subject: [PATCH] Store arrays in class PropertyArrayExtractor
---
src/pymatlib/core/property_array_extractor.py | 68 +++++++++++++++++++
1 file changed, 68 insertions(+)
create mode 100644 src/pymatlib/core/property_array_extractor.py
diff --git a/src/pymatlib/core/property_array_extractor.py b/src/pymatlib/core/property_array_extractor.py
new file mode 100644
index 0000000..321ad83
--- /dev/null
+++ b/src/pymatlib/core/property_array_extractor.py
@@ -0,0 +1,68 @@
+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')
--
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