diff --git a/apps/HeatEquationKernelWithMaterial.py b/apps/HeatEquationKernelWithMaterial.py
index 8c489d185d099f635b6ed9e0e64087250d242819..22a84bc3a7fa286d90eb11c2104f6625a775cde4 100644
--- a/apps/HeatEquationKernelWithMaterial.py
+++ b/apps/HeatEquationKernelWithMaterial.py
@@ -3,9 +3,9 @@ import pystencils as ps
from importlib.resources import files
from pystencilssfg import SourceFileGenerator
from sfg_walberla import Sweep
-from pymatlib.core.assignment_converter import assignment_converter
-from pymatlib.core.interpolators import InterpolationArrayContainer
from pymatlib.core.yaml_parser import create_alloy_from_yaml
+from pymatlib.core.assignment_converter import assignment_converter
+from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
with SourceFileGenerator() as sfg:
data_type = "float64" # if ctx.double_accuracy else "float32"
@@ -23,7 +23,7 @@ with SourceFileGenerator() as sfg:
yaml_path = files('pymatlib.data.alloys.SS316L').joinpath('SS304L.yaml')
mat = create_alloy_from_yaml(yaml_path, u.center())
- arr_container = InterpolationArrayContainer.from_material("SS316L", mat)
+ arr_container = InterpolationArrayContainer.from_material("SS304L", mat)
sfg.generate(arr_container)
# Convert assignments to pystencils format
diff --git a/apps/array_container_callgraph.py b/apps/array_container_callgraph.py
index 90a62ad7fdc4162f245c09209fef8990a46756bb..a379932c32ca5115e9963f6cb1ac1f04e8260210 100644
--- a/apps/array_container_callgraph.py
+++ b/apps/array_container_callgraph.py
@@ -12,22 +12,39 @@ if not os.path.exists(image_folder):
os.makedirs(image_folder)
# Create configuration to focus on your specific functions
-config = Config()
+config = Config(min_depth=1, max_depth=10)
config.trace_filter = GlobbingFilter(
include=[
+ 'pymatlib.core.codegen.interpolation_array_container.InterpolationArrayContainer.__init__',
+ 'pymatlib.core.codegen.interpolation_array_container.InterpolationArrayContainer.from_material',
+ 'pymatlib.core.interpolators',
'pymatlib.core.interpolators.*',
+ 'pymatlib.core.interpolators.prepare_interpolation_arrays',
+ 'pymatlib.core.interpolators.E_eq_from_E_neq',
+ 'pymatlib.core.interpolators.create_idx_mapping',
+ 'pymatlib.core.codegen.interpolation_array_container.*',
'pymatlib.core.data_handler.*',
- 'InterpolationArrayContainer.*',
'assignment_converter',
'interpolate_property',
'check_equidistant',
'check_strictly_increasing',
+ 'InterpolationArrayContainer',
+ 'prepare_interpolation_arrays',
+ 'E_eq_from_E_neq',
+ 'create_idx_mapping',
],
exclude=[
'pycallgraph2.*',
+ '__main__.*',
'*.append', # Exclude common methods
'*.join',
+ # Exclude standard library functions that add noise
+ # '__*__', # Exclude magic methods
+ '*.<module>',
+ '*.<listcomp>', # Exclude list comprehensions
+ # '*.<genexpr>', # Exclude generator expressions
+ '*.<dictcomp>', # Exclude dictionary comprehensions
]
)
@@ -41,7 +58,8 @@ graphviz = GraphvizOutput(
font_size=7,
group_stdlib=True,
output_type='svg',
- dpi=1200
+ dpi=1200,
+ include_timing=True,
)
# Run the specific part of your code with call graph tracking
@@ -51,8 +69,13 @@ with PyCallGraph(config=config, output=graphviz):
from importlib.resources import files
from pystencilssfg import SourceFileGenerator
from pymatlib.core.yaml_parser import create_alloy_from_yaml
- from pymatlib.core.interpolators import InterpolationArrayContainer
+ from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
+ from pymatlib.core.interpolators import prepare_interpolation_arrays
+ # Call the specific functions directly to ensure they're traced
+ T_eq = np.array([3243.15, 3253.15, 3263.15, 3273.15], dtype=np.float64)
+ E_neq = np.array([1.68e10, 1.69e10, 1.70e10, 1.71e10], dtype=np.float64)
+ result = prepare_interpolation_arrays(T_eq, E_neq)
with SourceFileGenerator() as sfg:
u = fields(f"u: double[2D]", layout='fzyx')
@@ -63,10 +86,16 @@ with PyCallGraph(config=config, output=graphviz):
custom_container = InterpolationArrayContainer("BinarySearchTests", T_bs, E_bs)
sfg.generate(custom_container)
+ custom_container = InterpolationArrayContainer("BinarySearchTests1", np.flip(T_bs), np.flip(E_bs))
+ sfg.generate(custom_container)
+
T_eq = np.array([3243.15, 3253.15, 3263.15, 3273.15], dtype=np.float64)
E_neq = np.array([1.68e10, 1.69e10, 1.70e10, 1.71e10], dtype=np.float64)
- custom_container = InterpolationArrayContainer("DoubleLookupTests", np.flip(T_eq), np.flip(E_neq))
+ custom_container = InterpolationArrayContainer("DoubleLookupTests", T_eq, E_neq)
+ sfg.generate(custom_container)
+
+ custom_container = InterpolationArrayContainer("DoubleLookupTests1", np.flip(T_eq), np.flip(E_neq))
sfg.generate(custom_container)
yaml_path = files('pymatlib.data.alloys.SS304L').joinpath('SS304L_comprehensive.yaml')
diff --git a/apps/callgraph_images/array_container_callgraph.svg b/apps/callgraph_images/array_container_callgraph.svg
index ead0a9dd166dff0528bec1a5d954749530909d5e..7206bc26d82d7e02bdacf66be01fe510cc08fa52 100644
--- a/apps/callgraph_images/array_container_callgraph.svg
+++ b/apps/callgraph_images/array_container_callgraph.svg
@@ -1,19 +1,19 @@
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<!DOCTYPE svg PUBLIC "-//W3C//DTD SVG 1.1//EN"
"http://www.w3.org/Graphics/SVG/1.1/DTD/svg11.dtd">
-<!-- Generated by graphviz version 2.43.0 (0)
+<!-- Generated by graphviz version 2.50.0 (0)
-->
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- viewBox="0.00 0.00 1123.00 448.00" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
+<svg width="1192pt" height="448pt"
+ viewBox="0.00 0.00 1192.00 448.00" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
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<title>G</title>
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-<text text-anchor="middle" x="557.5" y="-6.4" font-family="Verdana" font-size="7.00" fill="#000000" fill-opacity="0.498039">Generated by Python Call Graph v1.1.3</text>
+<polygon fill="white" stroke="transparent" points="-4,4 -4,-444 1188,-444 1188,4 -4,4"/>
+<text text-anchor="middle" x="592" y="-6.4" font-family="Verdana" font-size="7.00" fill="#000000" fill-opacity="0.498039">Generated by Python Call Graph v1.1.3</text>
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+<polygon fill="#e5e5e5" stroke="#e5e5e5" points="991.5,-148 760.5,-148 760.5,-112 991.5,-112 991.5,-148"/>
+<text text-anchor="middle" x="876" y="-136.4" font-family="Verdana" font-size="7.00" fill="#000000">pymatlib.core.yaml_parser.MaterialConfigParser._process_int_step</text>
+<text text-anchor="middle" x="876" y="-128.4" font-family="Verdana" font-size="7.00" fill="#000000">calls: 1</text>
+<text text-anchor="middle" x="876" y="-120.4" font-family="Verdana" font-size="7.00" fill="#000000">time: 0.000191s</text>
+</g>
+<!-- pymatlib.core.yaml_parser.MaterialConfigParser._process_edta->pymatlib.core.yaml_parser.MaterialConfigParser._process_int_step -->
+<g id="edge55" class="edge">
+<title>pymatlib.core.yaml_parser.MaterialConfigParser._process_edta->pymatlib.core.yaml_parser.MaterialConfigParser._process_int_step</title>
+<path fill="none" stroke="#b2b2b2" d="M727.44,-219.97C757.54,-201.94 805.2,-173.4 838.39,-153.53"/>
+<polygon fill="#b2b2b2" stroke="#b2b2b2" points="840.56,-156.3 847.34,-148.16 836.96,-150.3 840.56,-156.3"/>
+<text text-anchor="middle" x="815" y="-182.4" font-family="Verdana" font-size="7.00" fill="#000000">1</text>
+</g>
+<!-- pymatlib.core.models.density_by_thermal_expansion->pymatlib.core.models.sympy_wrapper -->
+<g id="edge57" class="edge">
+<title>pymatlib.core.models.density_by_thermal_expansion->pymatlib.core.models.sympy_wrapper</title>
+<path fill="none" stroke="#b2b2b2" d="M1648.4,-165.85C1646.81,-149.18 1641.58,-124.59 1625,-112 1583.56,-80.53 833.66,-59.23 581.76,-52.94"/>
+<polygon fill="#b2b2b2" stroke="#b2b2b2" points="581.65,-49.43 571.57,-52.68 581.48,-56.43 581.65,-49.43"/>
+<text text-anchor="middle" x="1647" y="-128.4" font-family="Verdana" font-size="7.00" fill="#000000">4</text>
+</g>
+<!-- pymatlib.core.models.energy_density_standard->pymatlib.core.models._validate_positive -->
+<g id="edge58" class="edge">
+<title>pymatlib.core.models.energy_density_standard->pymatlib.core.models._validate_positive</title>
+<path fill="none" stroke="#b2b2b2" d="M1454.7,-220.84C1436.22,-215.94 1417.12,-209.74 1400,-202 1374.38,-190.42 1374.1,-176.44 1348,-166 1302.78,-147.92 1285.89,-156.13 1234.33,-148.08"/>
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+<text text-anchor="middle" x="1402" y="-182.4" font-family="Verdana" font-size="7.00" fill="#000000">2</text>
+</g>
+<!-- pymatlib.core.models.energy_density_standard->pymatlib.core.models._prepare_material_expressions -->
+<g id="edge60" class="edge">
+<title>pymatlib.core.models.energy_density_standard->pymatlib.core.models._prepare_material_expressions</title>
+<path fill="none" stroke="#b2b2b2" d="M1508.22,-219.97C1473.23,-201.79 1417.66,-172.91 1379.37,-153.02"/>
+<polygon fill="#b2b2b2" stroke="#b2b2b2" points="1380.52,-149.67 1370.03,-148.16 1377.29,-155.88 1380.52,-149.67"/>
+<text text-anchor="middle" x="1471" y="-182.4" font-family="Verdana" font-size="7.00" fill="#000000">2</text>
+</g>
+<!-- pymatlib.core.models._validate_non_negative -->
+<g id="node49" class="node">
+<title>pymatlib.core.models._validate_non_negative</title>
+<polygon fill="#e5e5e5" stroke="#e5e5e5" points="1615.5,-148 1450.5,-148 1450.5,-112 1615.5,-112 1615.5,-148"/>
+<text text-anchor="middle" x="1533" y="-136.4" font-family="Verdana" font-size="7.00" fill="#000000">pymatlib.core.models._validate_non_negative</text>
+<text text-anchor="middle" x="1533" y="-128.4" font-family="Verdana" font-size="7.00" fill="#000000">calls: 2</text>
+<text text-anchor="middle" x="1533" y="-120.4" font-family="Verdana" font-size="7.00" fill="#000000">time: 0.000017s</text>
+</g>
+<!-- pymatlib.core.models.energy_density_standard->pymatlib.core.models._validate_non_negative -->
+<g id="edge59" class="edge">
+<title>pymatlib.core.models.energy_density_standard->pymatlib.core.models._validate_non_negative</title>
+<path fill="none" stroke="#b2b2b2" d="M1539.71,-219.97C1538.46,-203.38 1536.54,-177.88 1535.07,-158.43"/>
+<polygon fill="#b2b2b2" stroke="#b2b2b2" points="1538.55,-158.05 1534.31,-148.34 1531.57,-158.58 1538.55,-158.05"/>
+<text text-anchor="middle" x="1540" y="-182.4" font-family="Verdana" font-size="7.00" fill="#000000">2</text>
+</g>
+<!-- pymatlib.core.yaml_parser._process_constant_temperature->pymatlib.core.interpolators.interpolate_property -->
+<g id="edge61" class="edge">
+<title>pymatlib.core.yaml_parser._process_constant_temperature->pymatlib.core.interpolators.interpolate_property</title>
+<path fill="none" stroke="#afb2b2" d="M391.88,-379.88C374.76,-368.66 352.17,-353.85 333.56,-341.65"/>
+<polygon fill="#afb2b2" stroke="#afb2b2" points="335.34,-338.63 325.05,-336.08 331.5,-344.49 335.34,-338.63"/>
+<text text-anchor="middle" x="366" y="-356.4" font-family="Verdana" font-size="7.00" fill="#000000">10</text>
+</g>
+<!-- pymatlib.core.models.material_property_wrapper->pymatlib.core.models.sympy_wrapper -->
+<g id="edge62" class="edge">
+<title>pymatlib.core.models.material_property_wrapper->pymatlib.core.models.sympy_wrapper</title>
+<path fill="none" stroke="#b1b2b2" d="M401.65,-111.88C419.87,-100.6 443.92,-85.72 463.67,-73.49"/>
+<polygon fill="#b1b2b2" stroke="#b1b2b2" points="465.75,-76.32 472.41,-68.08 462.07,-70.37 465.75,-76.32"/>
+<text text-anchor="middle" x="444" y="-88.4" font-family="Verdana" font-size="7.00" fill="#000000">10</text>
+</g>
+</g>
+</svg>
diff --git a/apps/visualize_all_functions.py b/apps/visualize_all_functions.py
index 0b3510bd76284ba1c60fc776a092f1496a1c41a4..58ea91fc966afa7adb574f41b100756ae6af8b12 100644
--- a/apps/visualize_all_functions.py
+++ b/apps/visualize_all_functions.py
@@ -12,8 +12,8 @@ import pystencils as ps
from importlib.resources import files
from pystencilssfg import SourceFileGenerator
from pymatlib.core.yaml_parser import create_alloy_from_yaml
-from pymatlib.core.interpolators import InterpolationArrayContainer
from pymatlib.core.assignment_converter import assignment_converter
+from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
# Define the path to the folder inside the apps directory
apps_directory = '/local/ca00xebo/repos/pymatlib/apps'
diff --git a/apps/yaml_parser_callgraph.py b/apps/yaml_parser_callgraph.py
index 8d3107c6b364b06f7c214ba602f1e47591b698a2..e84e27fa132b7bd818bc40f9a80b01b2ee6438f8 100644
--- a/apps/yaml_parser_callgraph.py
+++ b/apps/yaml_parser_callgraph.py
@@ -15,10 +15,10 @@ if not os.path.exists(image_folder):
config = Config()
config.trace_filter = GlobbingFilter(
include=[
- 'pymatlib.core.alloy.*',
- 'pymatlib.core.elements.*',
+ # 'pymatlib.core.alloy.*',
+ # 'pymatlib.core.elements.*',
'pymatlib.core.yaml_parser.*',
- 'pymatlib.core.assignment_converter.*',
+ # 'pymatlib.core.assignment_converter.*',
'pymatlib.core.interpolators.*',
'pymatlib.core.interpolators.interpolate_property.*',
'pymatlib.core.typedefs.*',
@@ -29,9 +29,9 @@ config.trace_filter = GlobbingFilter(
'create_alloy_from_yaml',
'assignment_converter',
'interpolate_property',
- 'Assignment',
+ # 'Assignment',
'ArrayTypes',
- 'PropertyTypes',
+ # 'PropertyTypes',
'MaterialProperty',
'density_by_thermal_expansion',
'thermal_diffusivity_by_heat_conductivity',
@@ -39,24 +39,35 @@ config.trace_filter = GlobbingFilter(
'energy_density_enthalpy_based',
'energy_density_total_enthalpy',
'read_data_from_file',
- 'wrapper',
+ # 'wrapper',
'check_equidistant',
'check_strictly_increasing',
'ChemicalElement',
- 'interpolate_atomic_mass',
- 'interpolate_atomic_number',
- 'interpolate_temperature_boil',
+ # 'interpolate_atomic_mass',
+ # 'interpolate_atomic_number',
+ # 'interpolate_temperature_boil',
'evalf',
+ 'pymatlib.core.yaml_parser.<lambda>', # Specifically include yaml_parser lambda
+ '*.<lambda>',
],
exclude=[
'pycallgraph2.*',
'*.append', # Exclude common methods
'*.join',
+ '*.<module>',
+ '*.<listcomp>', # Exclude list comprehensions
+ '*.<genexpr>', # Exclude generator expressions
+ '*.<dictcomp>', # Exclude dictionary comprehensions
+ # '*.<*>', # Exclude all comprehensions
+ 'pymatlib.core.alloy.<lambda>',
+ 'pymatlib.core.typedefs.Assignment',
+ 'pymatlib.core.typedefs.MaterialProperty',
+ 'pymatlib.core.typedefs.MaterialProperty.__post_init__',
]
)
# Configure the output with the full path
-output_file = os.path.join(image_folder, 'yaml_parser_callgraph.svg')
+output_file = os.path.join(image_folder, 'yaml_parser_callgraph_reduced.svg')
# Configure the output
graphviz = GraphvizOutput(
@@ -65,7 +76,8 @@ graphviz = GraphvizOutput(
font_size=7,
group_stdlib=True,
output_type='svg',
- dpi=1200
+ dpi=1200,
+ include_timing=False,
)
# Run the specific part of your code with call graph tracking
@@ -76,13 +88,19 @@ with PyCallGraph(config=config, output=graphviz):
from importlib.resources import files
# from pystencilssfg import SourceFileGenerator
# from pymatlib.core.assignment_converter import assignment_converter
- # from pymatlib.core.interpolators import InterpolationArrayContainer
+ # from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
from pymatlib.core.yaml_parser import create_alloy_from_yaml
u = ps.fields("u: float64[2D]", layout='fzyx')
yaml_path = files('pymatlib.data.alloys.SS304L').joinpath('SS304L_comprehensive.yaml')
mat = create_alloy_from_yaml(yaml_path, u.center())
+ yaml_path1 = files('pymatlib.data.alloys.SS304L').joinpath('SS304L.yaml')
+ mat1 = create_alloy_from_yaml(yaml_path1, u.center())
+
+ mat2 = create_alloy_from_yaml(yaml_path, 1600.)
+
+ mat3 = create_alloy_from_yaml(yaml_path1, 1600.)
'''with SourceFileGenerator() as sfg:
yaml_path = files('pymatlib.data.alloys.SS304L').joinpath('SS304L.yaml')
diff --git a/src/pymatlib/core/codegen/interpolation_array_container.py b/src/pymatlib/core/codegen/interpolation_array_container.py
new file mode 100644
index 0000000000000000000000000000000000000000..190529475831008721ba56ea2a7534da62e56eec
--- /dev/null
+++ b/src/pymatlib/core/codegen/interpolation_array_container.py
@@ -0,0 +1,182 @@
+import numpy as np
+from pystencils.types import PsCustomType
+from pystencilssfg import SfgComposer
+from pystencilssfg.composer.custom import CustomGenerator
+from pymatlib.core.interpolators import prepare_interpolation_arrays
+
+
+class InterpolationArrayContainer(CustomGenerator):
+ """Container for energy-temperature interpolation arrays and methods.
+
+ This class stores temperature and energy density arrays and generates C++ code
+ for efficient bilateral conversion between these properties. It supports both
+ binary search interpolation (O(log n)) and double lookup interpolation (O(1))
+ with automatic method selection based on data characteristics.
+
+ Attributes:
+ name (str): Name for the generated C++ class.
+ T_array (np.ndarray): Array of temperature values (must be monotonically increasing).
+ E_array (np.ndarray): Array of energy density values corresponding to T_array.
+ method (str): Interpolation method selected ("binary_search" or "double_lookup").
+ T_bs (np.ndarray): Temperature array prepared for binary search.
+ E_bs (np.ndarray): Energy array prepared for binary search.
+ has_double_lookup (bool): Whether double lookup interpolation is available.
+
+ If has_double_lookup is True, the following attributes are also available:
+ T_eq (np.ndarray): Equidistant temperature array for double lookup.
+ E_neq (np.ndarray): Non-equidistant energy array for double lookup.
+ E_eq (np.ndarray): Equidistant energy array for double lookup.
+ inv_delta_E_eq (float): Inverse of the energy step size for double lookup.
+ idx_map (np.ndarray): Index mapping array for double lookup.
+
+ Examples:
+ >>> import numpy as np
+ >>> from pystencilssfg import SfgComposer
+ >>> from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
+ >>>
+ >>> # Create temperature and energy arrays
+ >>> T = np.array([300, 600, 900, 1200], dtype=np.float64)
+ >>> E = np.array([1e9, 2e9, 3e9, 4e9], dtype=np.float64)
+ >>>
+ >>> # Create and generate the container
+ >>> with SfgComposer() as sfg:
+ >>> container = InterpolationArrayContainer("MyMaterial", T, E)
+ >>> sfg.generate(container)
+ """
+ def __init__(self, name: str, temperature_array: np.ndarray, energy_density_array: np.ndarray):
+ """Initialize the interpolation container.
+ Args:
+ name (str): Name for the generated C++ class.
+ temperature_array (np.ndarray): Array of temperature values (K).
+ Must be monotonically increasing.
+ energy_density_array (np.ndarray): Array of energy density values (J/m³)
+ corresponding to temperature_array.
+ Raises:
+ ValueError: If arrays are empty, have different lengths, or are not monotonic.
+ """
+ super().__init__()
+ self.name = name
+ self.T_array = temperature_array
+ self.E_array = energy_density_array
+
+ # Prepare arrays and determine best method
+ self.data = prepare_interpolation_arrays(self.T_array, self.E_array)
+ self.method = self.data["method"]
+
+ # Store arrays for binary search (always available)
+ self.T_bs = self.data["T_bs"]
+ self.E_bs = self.data["E_bs"]
+
+ # Store arrays for double lookup if available
+ if self.method == "double_lookup":
+ self.T_eq = self.data["T_eq"]
+ self.E_neq = self.data["E_neq"]
+ self.E_eq = self.data["E_eq"]
+ self.inv_delta_E_eq = self.data["inv_delta_E_eq"]
+ self.idx_map = self.data["idx_map"]
+ self.has_double_lookup = True
+ else:
+ self.has_double_lookup = False
+
+ @classmethod
+ def from_material(cls, name: str, material):
+ """Create an interpolation container from a material object.
+ Args:
+ name (str): Name for the generated C++ class.
+ material: Material object with temperature and energy properties.
+ Must have energy_density_temperature_array and energy_density_array attributes.
+ Returns:
+ InterpolationArrayContainer: Container with arrays for interpolation.
+ """
+ return cls(name, material.energy_density_temperature_array, material.energy_density_array)
+
+ def _generate_binary_search(self, sfg: SfgComposer):
+ """Generate code for binary search interpolation.
+ Args:
+ sfg (SfgComposer): Source file generator composer.
+ Returns:
+ list: List of public members for the C++ class.
+ """
+ T_bs_arr_values = ", ".join(str(v) for v in self.T_bs)
+ E_bs_arr_values = ", ".join(str(v) for v in self.E_bs)
+
+ E_target = sfg.var("E_target", "double")
+
+ return [
+ # Binary search arrays
+ f"static constexpr std::array< double, {self.T_bs.shape[0]} > T_bs {{ {T_bs_arr_values} }}; \n"
+ f"static constexpr std::array< double, {self.E_bs.shape[0]} > E_bs {{ {E_bs_arr_values} }}; \n",
+
+ # Binary search method
+ sfg.method("interpolateBS", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
+ sfg.expr("return interpolate_binary_search_cpp({}, *this);", E_target)
+ )
+ ]
+
+ def _generate_double_lookup(self, sfg: SfgComposer):
+ """Generate code for double lookup interpolation.
+ Args:
+ sfg (SfgComposer): Source file generator composer.
+ Returns:
+ list: List of public members for the C++ class.
+ """
+ if not self.has_double_lookup:
+ return []
+
+ T_eq_arr_values = ", ".join(str(v) for v in self.T_eq)
+ E_neq_arr_values = ", ".join(str(v) for v in self.E_neq)
+ E_eq_arr_values = ", ".join(str(v) for v in self.E_eq)
+ idx_mapping_arr_values = ", ".join(str(v) for v in self.idx_map)
+
+ E_target = sfg.var("E_target", "double")
+
+ return [
+ # Double lookup arrays
+ f"static constexpr std::array< double, {self.T_eq.shape[0]} > T_eq {{ {T_eq_arr_values} }}; \n"
+ f"static constexpr std::array< double, {self.E_neq.shape[0]} > E_neq {{ {E_neq_arr_values} }}; \n"
+ f"static constexpr std::array< double, {self.E_eq.shape[0]} > E_eq {{ {E_eq_arr_values} }}; \n"
+ f"static constexpr double inv_delta_E_eq = {self.inv_delta_E_eq}; \n"
+ f"static constexpr std::array< int, {self.idx_map.shape[0]} > idx_map {{ {idx_mapping_arr_values} }}; \n",
+
+ # Double lookup method
+ sfg.method("interpolateDL", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
+ sfg.expr("return interpolate_double_lookup_cpp({}, *this);", E_target)
+ )
+ ]
+
+ def generate(self, sfg: SfgComposer):
+ """Generate C++ code for the interpolation container.
+ This method generates a C++ class with the necessary arrays and methods
+ for temperature-energy interpolation.
+ Args:
+ sfg (SfgComposer): Source file generator composer.
+ """
+ sfg.include("<array>")
+ sfg.include("pymatlib_interpolators/interpolate_binary_search_cpp.h")
+
+ public_members = self._generate_binary_search(sfg)
+
+ # Add double lookup if available
+ if self.has_double_lookup:
+ sfg.include("pymatlib_interpolators/interpolate_double_lookup_cpp.h")
+ public_members.extend(self._generate_double_lookup(sfg))
+
+ # Add interpolate method that uses recommended approach
+ E_target = sfg.var("E_target", "double")
+ if self.has_double_lookup:
+ public_members.append(
+ sfg.method("interpolate", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
+ sfg.expr("return interpolate_double_lookup_cpp({}, *this);", E_target)
+ )
+ )
+ else:
+ public_members.append(
+ sfg.method("interpolate", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
+ sfg.expr("return interpolate_binary_search_cpp({}, *this);", E_target)
+ )
+ )
+
+ # Generate the class
+ sfg.klass(self.name)(
+ sfg.public(*public_members)
+ )
diff --git a/src/pymatlib/core/interpolators.py b/src/pymatlib/core/interpolators.py
index edb64db1fc74995180f35948d7c859737f249f1a..7a86d7a7499c0037520ff5d460b27968377189ee 100644
--- a/src/pymatlib/core/interpolators.py
+++ b/src/pymatlib/core/interpolators.py
@@ -1,194 +1,14 @@
import numpy as np
import sympy as sp
from typing import Union, List, Tuple
-from pymatlib.core.models import wrapper, material_property_wrapper
+from pymatlib.core.models import sympy_wrapper, material_property_wrapper
from pymatlib.core.typedefs import Assignment, ArrayTypes, MaterialProperty
from pymatlib.core.data_handler import check_equidistant, check_strictly_increasing
-from pystencils.types import PsCustomType
-from pystencilssfg import SfgComposer
-from pystencilssfg.composer.custom import CustomGenerator
COUNT = 0
-class InterpolationArrayContainer(CustomGenerator):
- """Container for energy-temperature interpolation arrays and methods.
-
- This class stores temperature and energy density arrays and generates C++ code
- for efficient bilateral conversion between these properties. It supports both
- binary search interpolation (O(log n)) and double lookup interpolation (O(1))
- with automatic method selection based on data characteristics.
-
- Attributes:
- name (str): Name for the generated C++ class.
- T_array (np.ndarray): Array of temperature values (must be monotonically increasing).
- E_array (np.ndarray): Array of energy density values corresponding to T_array.
- method (str): Interpolation method selected ("binary_search" or "double_lookup").
- T_bs (np.ndarray): Temperature array prepared for binary search.
- E_bs (np.ndarray): Energy array prepared for binary search.
- has_double_lookup (bool): Whether double lookup interpolation is available.
-
- If has_double_lookup is True, the following attributes are also available:
- T_eq (np.ndarray): Equidistant temperature array for double lookup.
- E_neq (np.ndarray): Non-equidistant energy array for double lookup.
- E_eq (np.ndarray): Equidistant energy array for double lookup.
- inv_delta_E_eq (float): Inverse of the energy step size for double lookup.
- idx_map (np.ndarray): Index mapping array for double lookup.
-
- Examples:
- >>> import numpy as np
- >>> from pystencils_sfg import SfgComposer
- >>> from pymatlib.core.interpolators import InterpolationArrayContainer
- >>>
- >>> # Create temperature and energy arrays
- >>> T = np.array([300, 600, 900, 1200], dtype=np.float64)
- >>> E = np.array([1e9, 2e9, 3e9, 4e9], dtype=np.float64)
- >>>
- >>> # Create and generate the container
- >>> with SfgComposer() as sfg:
- >>> container = InterpolationArrayContainer("MyMaterial", T, E)
- >>> sfg.generate(container)
- """
- def __init__(self, name: str, temperature_array: np.ndarray, energy_density_array: np.ndarray):
- """Initialize the interpolation container.
- Args:
- name (str): Name for the generated C++ class.
- temperature_array (np.ndarray): Array of temperature values (K).
- Must be monotonically increasing.
- energy_density_array (np.ndarray): Array of energy density values (J/m³)
- corresponding to temperature_array.
- Raises:
- ValueError: If arrays are empty, have different lengths, or are not monotonic.
- """
- super().__init__()
- self.name = name
- self.T_array = temperature_array
- self.E_array = energy_density_array
-
- # Prepare arrays and determine best method
- self.data = prepare_interpolation_arrays(self.T_array, self.E_array)
- self.method = self.data["method"]
-
- # Store arrays for binary search (always available)
- self.T_bs = self.data["T_bs"]
- self.E_bs = self.data["E_bs"]
-
- # Store arrays for double lookup if available
- if self.method == "double_lookup":
- self.T_eq = self.data["T_eq"]
- self.E_neq = self.data["E_neq"]
- self.E_eq = self.data["E_eq"]
- self.inv_delta_E_eq = self.data["inv_delta_E_eq"]
- self.idx_map = self.data["idx_map"]
- self.has_double_lookup = True
- else:
- self.has_double_lookup = False
-
- @classmethod
- def from_material(cls, name: str, material):
- """Create an interpolation container from a material object.
- Args:
- name (str): Name for the generated C++ class.
- material: Material object with temperature and energy properties.
- Must have energy_density_temperature_array and energy_density_array attributes.
- Returns:
- InterpolationArrayContainer: Container with arrays for interpolation.
- """
- return cls(name, material.energy_density_temperature_array, material.energy_density_array)
-
- def _generate_binary_search(self, sfg: SfgComposer):
- """Generate code for binary search interpolation.
- Args:
- sfg (SfgComposer): Source file generator composer.
- Returns:
- list: List of public members for the C++ class.
- """
- T_bs_arr_values = ", ".join(str(v) for v in self.T_bs)
- E_bs_arr_values = ", ".join(str(v) for v in self.E_bs)
-
- E_target = sfg.var("E_target", "double")
-
- return [
- # Binary search arrays
- f"static constexpr std::array< double, {self.T_bs.shape[0]} > T_bs {{ {T_bs_arr_values} }}; \n"
- f"static constexpr std::array< double, {self.E_bs.shape[0]} > E_bs {{ {E_bs_arr_values} }}; \n",
-
- # Binary search method
- sfg.method("interpolateBS", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
- sfg.expr("return interpolate_binary_search_cpp({}, *this);", E_target)
- )
- ]
-
- def _generate_double_lookup(self, sfg: SfgComposer):
- """Generate code for double lookup interpolation.
- Args:
- sfg (SfgComposer): Source file generator composer.
- Returns:
- list: List of public members for the C++ class.
- """
- if not self.has_double_lookup:
- return []
-
- T_eq_arr_values = ", ".join(str(v) for v in self.T_eq)
- E_neq_arr_values = ", ".join(str(v) for v in self.E_neq)
- E_eq_arr_values = ", ".join(str(v) for v in self.E_eq)
- idx_mapping_arr_values = ", ".join(str(v) for v in self.idx_map)
-
- E_target = sfg.var("E_target", "double")
-
- return [
- # Double lookup arrays
- f"static constexpr std::array< double, {self.T_eq.shape[0]} > T_eq {{ {T_eq_arr_values} }}; \n"
- f"static constexpr std::array< double, {self.E_neq.shape[0]} > E_neq {{ {E_neq_arr_values} }}; \n"
- f"static constexpr std::array< double, {self.E_eq.shape[0]} > E_eq {{ {E_eq_arr_values} }}; \n"
- f"static constexpr double inv_delta_E_eq = {self.inv_delta_E_eq}; \n"
- f"static constexpr std::array< int, {self.idx_map.shape[0]} > idx_map {{ {idx_mapping_arr_values} }}; \n",
-
- # Double lookup method
- sfg.method("interpolateDL", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
- sfg.expr("return interpolate_double_lookup_cpp({}, *this);", E_target)
- )
- ]
-
- def generate(self, sfg: SfgComposer):
- """Generate C++ code for the interpolation container.
- This method generates a C++ class with the necessary arrays and methods
- for temperature-energy interpolation.
- Args:
- sfg (SfgComposer): Source file generator composer.
- """
- sfg.include("<array>")
- sfg.include("pymatlib_interpolators/interpolate_binary_search_cpp.h")
-
- public_members = self._generate_binary_search(sfg)
-
- # Add double lookup if available
- if self.has_double_lookup:
- sfg.include("pymatlib_interpolators/interpolate_double_lookup_cpp.h")
- public_members.extend(self._generate_double_lookup(sfg))
-
- # Add interpolate method that uses recommended approach
- E_target = sfg.var("E_target", "double")
- if self.has_double_lookup:
- public_members.append(
- sfg.method("interpolate", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
- sfg.expr("return interpolate_double_lookup_cpp({}, *this);", E_target)
- )
- )
- else:
- public_members.append(
- sfg.method("interpolate", returns=PsCustomType("[[nodiscard]] double"), inline=True, const=True)(
- sfg.expr("return interpolate_binary_search_cpp({}, *this);", E_target)
- )
- )
-
- # Generate the class
- sfg.klass(self.name)(
- sfg.public(*public_members)
- )
-
-
def interpolate_equidistant(
T: Union[float, sp.Symbol],
T_base: float,
@@ -217,19 +37,19 @@ def interpolate_equidistant(
sym_idx = sp.symbols(label + '_idx') # , cls=sp.Idx)
sym_dec = sp.Symbol(label + "_dec")
- T_base = wrapper(T_base) # T_base = sp.Float(T_base)
- T_incr = wrapper(T_incr) # T_incr = sp.Float(T_incr)
+ T_base = sympy_wrapper(T_base) # T_base = sp.Float(T_base)
+ T_incr = sympy_wrapper(T_incr) # T_incr = sp.Float(T_incr)
pos = (T - T_base) / T_incr
pos_dec = pos - sp.floor(pos)
result = sp.Piecewise(
- (wrapper(v_array[0]), T < T_base),
- (wrapper(v_array[-1]), T >= T_base + (len(v_array) - 1) * T_incr),
+ (sympy_wrapper(v_array[0]), T < T_base),
+ (sympy_wrapper(v_array[-1]), T >= T_base + (len(v_array) - 1) * T_incr),
((1 - sym_dec) * sym_data[sym_idx] + sym_dec * sym_data[sym_idx + 1], True)
)
sub_expressions = [
- Assignment(sym_data, tuple(wrapper(v_array)), "double[]"),
+ Assignment(sym_data, tuple(sympy_wrapper(v_array)), "double[]"),
Assignment(sym_idx, pos, "int"),
Assignment(sym_dec, pos_dec, "double")
]
@@ -283,8 +103,8 @@ def interpolate_lookup(
sym_expr = sp.Symbol(label + "_expr")
- T_array = wrapper(T_array)
- v_array = wrapper(v_array)
+ T_array = sympy_wrapper(T_array)
+ v_array = sympy_wrapper(v_array)
conditions = [
(v_array[0], T < T_array[0]),
diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 80bcf2ee5ffe17797abce1acca1f8440bc6b2515..294316d9d18476c004abae58ccba7ed4b20ccf4c 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -11,7 +11,7 @@ ABSOLUTE_ZERO = 0.0 # Kelvin
DEFAULT_TOLERANCE = 1e-10
-def wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialProperty]) \
+def sympy_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialProperty]) \
-> Union[sp.Expr, List[sp.Expr]]:
"""
Wraps various input types into sympy expressions.
@@ -47,7 +47,7 @@ def material_property_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes]) \
Returns:
MaterialProperty object containing the wrapped value.
"""
- wrapped_value = wrapper(value)
+ wrapped_value = sympy_wrapper(value)
return MaterialProperty(wrapped_value)
@@ -81,7 +81,7 @@ def _prepare_material_expressions(*properties):
sub_assignments.extend(prop.assignments)
expressions.append(prop.expr)
else:
- expressions.append(wrapper(prop))
+ expressions.append(sympy_wrapper(prop))
return expressions, sub_assignments
@@ -119,7 +119,7 @@ def density_by_thermal_expansion(
raise ValueError(f"Thermal expansion coefficient must be between -3e-5 and 0.001, got {thermal_expansion_coefficient}")
try:
- tec_expr = thermal_expansion_coefficient.expr if isinstance(thermal_expansion_coefficient, MaterialProperty) else wrapper(thermal_expansion_coefficient)
+ tec_expr = thermal_expansion_coefficient.expr if isinstance(thermal_expansion_coefficient, MaterialProperty) else sympy_wrapper(thermal_expansion_coefficient)
sub_assignments = thermal_expansion_coefficient.assignments if isinstance(thermal_expansion_coefficient, MaterialProperty) else []
density = density_base * (1 + tec_expr * (temperature - temperature_base)) ** (-3)
return MaterialProperty(density, sub_assignments)
@@ -175,9 +175,9 @@ def energy_density_standard(
(density_expr, heat_capacity_expr, latent_heat_expr), sub_assignments \
= _prepare_material_expressions(density, heat_capacity, latent_heat)
- density_expr = density.expr if isinstance(density, MaterialProperty) else wrapper(density)
- heat_capacity_expr = heat_capacity.expr if isinstance(heat_capacity, MaterialProperty) else wrapper(heat_capacity)
- latent_heat_expr = latent_heat.expr if isinstance(latent_heat, MaterialProperty) else wrapper(latent_heat)
+ density_expr = density.expr if isinstance(density, MaterialProperty) else sympy_wrapper(density)
+ heat_capacity_expr = heat_capacity.expr if isinstance(heat_capacity, MaterialProperty) else sympy_wrapper(heat_capacity)
+ latent_heat_expr = latent_heat.expr if isinstance(latent_heat, MaterialProperty) else sympy_wrapper(latent_heat)
energy_density_expr = density_expr * (temperature * heat_capacity_expr + latent_heat_expr)
return MaterialProperty(energy_density_expr, sub_assignments)
diff --git a/src/pymatlib/data/alloys/SS304L/SS304L.yaml b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
index 114f79b817613775afc72fedfc04bd30b8444f36..5cb9ea99157b56668f261653e5fc3f2207e1288e 100644
--- a/src/pymatlib/data/alloys/SS304L/SS304L.yaml
+++ b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
@@ -136,8 +136,8 @@ properties:
#OR
# energy_density: compute
#OR
- energy_density: compute
- #compute: total_enthalpy # Explicit model selection
+ energy_density:
+ compute: total_enthalpy # Explicit model selection
# User can specify either:
energy_density_temperature_array: (300, 3000, 541) # int for number of points
# OR
diff --git a/tests/cpp/TestArrayContainer.py b/tests/cpp/TestArrayContainer.py
index 8fc49760bbba61743ae2cabc84cde4b6a7d3c39f..fb9881d5dd891392be19366da0f62b0b79831d18 100644
--- a/tests/cpp/TestArrayContainer.py
+++ b/tests/cpp/TestArrayContainer.py
@@ -3,7 +3,7 @@ from pystencils import fields
from importlib.resources import files
from pystencilssfg import SourceFileGenerator
from pymatlib.core.yaml_parser import create_alloy_from_yaml
-from pymatlib.core.interpolators import InterpolationArrayContainer
+from pymatlib.core.codegen.interpolation_array_container import InterpolationArrayContainer
with SourceFileGenerator() as sfg: