diff --git a/src/pymatlib/core/codegen/interpolation_array_container.py b/src/pymatlib/core/codegen/interpolation_array_container.py
index a3d738317f243b7aa5e42f23bf65daa1ca9276a5..a8f79524305635693e793997a73fb4849968af28 100644
--- a/src/pymatlib/core/codegen/interpolation_array_container.py
+++ b/src/pymatlib/core/codegen/interpolation_array_container.py
@@ -1,5 +1,6 @@
import re
import numpy as np
+from typing import List, Any
from pystencils.types import PsCustomType
from pystencilssfg import SfgComposer
from pystencilssfg.composer.custom import CustomGenerator
@@ -7,55 +8,9 @@ from pymatlib.core.interpolators import prepare_interpolation_arrays
class InterpolationArrayContainer(CustomGenerator):
- """Container for x-y interpolation arrays and methods.
-
- This class stores x and y arrays and generates C++ code
- for efficient conversion to compute y for a given x. 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.
- x_array (np.ndarray): Array of x values (must be monotonically increasing).
- y_array (np.ndarray): Array of y values corresponding to x_array.
- method (str): Interpolation method selected ("binary_search" or "double_lookup").
- x_bs (np.ndarray): x array prepared for binary search.
- y_bs (np.ndarray): y 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:
- x_eq (np.ndarray): Equidistant x array for double lookup.
- y_neq (np.ndarray): Non-equidistant y array for double lookup.
- y_eq (np.ndarray): Equidistant y array for double lookup.
- inv_delta_y_eq (float): Inverse of the y 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)
- """
+ """Container for x-y interpolation arrays and methods."""
def __init__(self, name: str, x_array: np.ndarray, y_array: np.ndarray):
- """Initialize the interpolation container.
- Args:
- name (str): Name for the generated C++ class.
- x_array (np.ndarray): Array of x values.
- Must be monotonically increasing.
- y_array (np.ndarray): Array of y values
- corresponding to x_array.
- Raises:
- ValueError: If arrays are empty, have different lengths, or are not monotonic.
- TypeError: If name is not a string or arrays are not numpy arrays.
- """
+ """Initialize the interpolation container."""
super().__init__()
# Validate inputs
@@ -66,7 +21,7 @@ class InterpolationArrayContainer(CustomGenerator):
raise ValueError(f"'{name}' is not a valid C++ class name")
if not isinstance(x_array, np.ndarray) or not isinstance(y_array, np.ndarray):
- raise TypeError("Temperature and energy arrays must be numpy arrays")
+ raise TypeError("x_array and y_array must be numpy arrays")
self.name = name
self.x_array = x_array
@@ -95,12 +50,7 @@ class InterpolationArrayContainer(CustomGenerator):
raise ValueError(f"Failed to prepare interpolation arrays: {e}") from e
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.
- """
+ """Generate code for binary search interpolation."""
x_bs_arr_values = ", ".join(str(v) for v in self.x_bs)
y_bs_arr_values = ", ".join(str(v) for v in self.y_bs)
@@ -117,13 +67,8 @@ class InterpolationArrayContainer(CustomGenerator):
)
]
- 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.
- """
+ def _generate_double_lookup(self, sfg: SfgComposer) -> List[Any]:
+ """Generate code for double lookup interpolation."""
if not self.has_double_lookup:
return []
@@ -148,26 +93,19 @@ class InterpolationArrayContainer(CustomGenerator):
)
]
- 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.
- """
+ def generate(self, sfg: SfgComposer) -> None:
+ """Generate C++ code for the interpolation container."""
sfg.include("<array>")
sfg.include("pymatlib_interpolators/interpolate_binary_search_cpp.h")
public_members = self._generate_binary_search(sfg)
- # Add double lookup if available
+ # Add interpolate method that uses recommended approach
+ y_target = sfg.var("y_target", "double")
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
- y_target = sfg.var("y_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);", y_target)
diff --git a/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
index 49fb0d6474cb11b5ff72b27fd2fd078d9860ff5a..1e1361d2ed2c800b5c6cb9183f07aea662f2f732 100644
--- a/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
+++ b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
@@ -33,12 +33,13 @@ double interpolate_binary_search_cpp(
}
}
- // Linear interpolation
- const double x1 = arrs.y_bs[right];
- const double x2 = arrs.y_bs[left];
- const double y1 = arrs.x_bs[right];
- const double y2 = arrs.x_bs[left];
+ // Get interpolation points
+ const double x1 = arrs.x_bs[left];
+ const double x2 = arrs.x_bs[right];
+ const double y1 = arrs.y_bs[left];
+ const double y2 = arrs.y_bs[right];
- const double slope = (y2 - y1) / (x2 - x1);
- return y1 + slope * (y_target - x1);
+ // Linear interpolation
+ const double inv_slope = (x2 - x1) / (y2 - y1);
+ return x1 + inv_slope * (y_target - y1);
}
diff --git a/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
index 15010fc6969ab482ca00aa922811c58a5a492463..546a28b471caec84091e062e3660f439aa7daac4 100644
--- a/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
+++ b/src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
@@ -26,12 +26,12 @@ double interpolate_double_lookup_cpp(
idx_y_neq += arrs.y_neq[idx_y_neq + 1] < y_target;
// Get interpolation points
- const double y1 = arrs.y_neq[idx_y_neq];
- const double y2 = arrs.y_neq[idx_y_neq + 1];
const double x1 = arrs.x_eq[idx_y_neq];
const double x2 = arrs.x_eq[idx_y_neq + 1];
+ const double y1 = arrs.y_neq[idx_y_neq];
+ const double y2 = arrs.y_neq[idx_y_neq + 1];
// Linear interpolation
- const double slope = (x2 - x1) / (y2 - y1);
- return x1 + slope * (y_target - y1);
+ const double inv_slope = (x2 - x1) / (y2 - y1);
+ return x1 + inv_slope * (y_target - y1);
}
diff --git a/src/pymatlib/data/constants.py b/src/pymatlib/data/constants.py
index 897e370c5ceec4918a00120b396413f87f22d053..425759a39fef9f1df8bc96fac7dde0f6f128d724 100644
--- a/src/pymatlib/data/constants.py
+++ b/src/pymatlib/data/constants.py
@@ -1,20 +1,18 @@
from dataclasses import dataclass
-
@dataclass
class Constants:
"""
A dataclass to store fundamental constants.
-
Attributes:
- temperature_room (float): Room temperature in Kelvin.
- N_a (float): Avogadro's number, the number of constituent particles (usually atoms or molecules) in one mole of a given substance.
- amu (float): Atomic mass unit in kilograms.
- e (float): Elementary charge, the electric charge carried by a single proton or the magnitude of the electric charge carried by a single electron.
- speed_of_light (float): Speed of light in vacuum in meters per second.
+ TEMPERATURE_ROOM (float): Room temperature in Kelvin.
+ N_A (float): Avogadro's number, the number of constituent particles (usually atoms or molecules) in one mole of a given substance.
+ AMU (float): Atomic mass unit in kilograms.
+ E (float): Elementary charge, the electric charge carried by a single proton or the magnitude of the electric charge carried by a single electron.
+ SPEED_OF_LIGHT (float): Speed of light in vacuum in meters per second.
"""
- temperature_room: float = 298.15 # Room temperature in Kelvin
- N_a: float = 6.022141e23 # Avogadro's number, /mol
- amu: float = 1.660538e-27 # Atomic mass unit, kg
- e: float = 1.60217657e-19 # Elementary charge, C
- speed_of_light: float = 0.299792458e9 # Speed of light, m/s
+ TEMPERATURE_ROOM: float = 298.15 # Room temperature in Kelvin
+ N_A: float = 6.022141e23 # Avogadro's number, /mol
+ AMU: float = 1.660538e-27 # Atomic mass unit, kg
+ E: float = 1.60217657e-19 # Elementary charge, C
+ SPEED_OF_LIGHT: float = 0.299792458e9 # Speed of light, m/s
diff --git a/src/pymatlib/data/element_data.py b/src/pymatlib/data/element_data.py
index 6389b17a1edae9851df68051a97ed68c24a48678..d513611d00dee9cb9a18f2cb3a1072af59887230 100644
--- a/src/pymatlib/data/element_data.py
+++ b/src/pymatlib/data/element_data.py
@@ -5,130 +5,130 @@ from pymatlib.core.elements import ChemicalElement
# RSC: Royal Society of Chemistry
# CRC: CRC Handbook of Chemistry and Physics
-C = ChemicalElement(
+CARBON = ChemicalElement(
name="Carbon",
atomic_number=6,
- atomic_mass=12.0107 * Constants.amu,
+ atomic_mass=12.0107 * Constants.AMU,
temperature_melt=3915, # Melting temperature = 3915 K
temperature_boil=4300, # Boiling temperature = 4300 K
latent_heat_of_fusion=117000, # Latent heat of fusion = 117 kJ/mol
latent_heat_of_vaporization=355000 # Latent heat of vaporization = 355 kJ/mol
)
-N = ChemicalElement(
+NITROGEN = ChemicalElement(
name="Nitrogen",
atomic_number=7,
- atomic_mass=14.0067 * Constants.amu,
+ atomic_mass=14.0067 * Constants.AMU,
temperature_melt=63.15, # Melting temperature = 63.15 K
temperature_boil=77.36, # Boiling temperature = 77.36 K
latent_heat_of_fusion=720, # Latent heat of fusion = 0.72 kJ/mol
latent_heat_of_vaporization=5570 # Latent heat of vaporization = 5.57 kJ/mol
)
-Al = ChemicalElement(
+ALUMINIUM = ChemicalElement(
name="Aluminium",
atomic_number=13, # Atomic number = 13 / Source: Periodic Table
- atomic_mass=26.9815384 * Constants.amu, # Atomic mass = 26.9815384 amu / Source: NIST
+ atomic_mass=26.9815384 * Constants.AMU, # Atomic mass = 26.9815384 amu / Source: NIST
temperature_melt=933.35, # Melting temperature = 933.35 K / Source: RSC
temperature_boil=2743, # Boiling temperature = 2743 K / Source: RSC
latent_heat_of_fusion=10700, # Latent heat of fusion = 10700 J/kg / Source: CRC
latent_heat_of_vaporization=284000 # Latent heat of vaporization = 284000 J/kg / Source: CRC
)
-Si = ChemicalElement(
+SILICON = ChemicalElement(
name="Silicon",
atomic_number=14,
- atomic_mass=28.0855 * Constants.amu,
+ atomic_mass=28.0855 * Constants.AMU,
temperature_melt=1687, # Melting temperature = 1687 K
temperature_boil=3538, # Boiling temperature = 3538 K
latent_heat_of_fusion=50200, # Latent heat of fusion = 50.2 kJ/mol
latent_heat_of_vaporization=359000 # Latent heat of vaporization = 359 kJ/mol
)
-P = ChemicalElement(
+PHOSPHORUS = ChemicalElement(
name="Phosphorus",
atomic_number=15,
- atomic_mass=30.973762 * Constants.amu,
+ atomic_mass=30.973762 * Constants.AMU,
temperature_melt=317.3, # Melting temperature = 317.3 K
temperature_boil=553.7, # Boiling temperature = 553.7 K
latent_heat_of_fusion=2510, # Latent heat of fusion = 2.51 kJ/mol
latent_heat_of_vaporization=12400 # Latent heat of vaporization = 12.4 kJ/mol
)
-S = ChemicalElement(
+SULFUR = ChemicalElement(
name="Sulfur",
atomic_number=16,
- atomic_mass=32.065 * Constants.amu,
+ atomic_mass=32.065 * Constants.AMU,
temperature_melt=388.36, # Melting temperature = 388.36 K
temperature_boil=717.8, # Boiling temperature = 717.8 K
latent_heat_of_fusion=1730, # Latent heat of fusion = 1.73 kJ/mol
latent_heat_of_vaporization=9800 # Latent heat of vaporization = 9.8 kJ/mol
)
-Ti = ChemicalElement(
+TITANIUM = ChemicalElement(
name="Titanium",
atomic_number=22, # Atomic number = 22 / Source: Periodic Table
- atomic_mass=47.867 * Constants.amu, # Atomic mass = 47.867 amu / Source: NIST
+ atomic_mass=47.867 * Constants.AMU, # Atomic mass = 47.867 amu / Source: NIST
temperature_melt=1941, # Melting temperature = 1941 K / Source: RSC
temperature_boil=3560, # Boiling temperature = 3560 K / Source: RSC
latent_heat_of_fusion=18700, # Latent heat of fusion = 18700 J/kg / Source: CRC
latent_heat_of_vaporization=427000 # Latent heat of vaporization = 427000 J/kg / Source: CRC
)
-V = ChemicalElement(
+VANADIUM = ChemicalElement(
name="Vanadium",
atomic_number=23, # Atomic number = 23 / Source: Periodic Table
- atomic_mass=50.9415 * Constants.amu, # Atomic mass = 50.9415 amu / Source: NIST
+ atomic_mass=50.9415 * Constants.AMU, # Atomic mass = 50.9415 amu / Source: NIST
temperature_melt=2183, # Melting temperature = 2183 K / Source: RSC
temperature_boil=3680, # Boiling temperature = 3680 K / Source: RSC
latent_heat_of_fusion=21500, # Latent heat of fusion = 21500 J/kg / Source: CRC
latent_heat_of_vaporization=444000 # Latent heat of vaporization = 444000 J/kg / Source: CRC
)
-Cr = ChemicalElement(
+CHROMIUM = ChemicalElement(
name="Chromium",
atomic_number=24, # Atomic number = 24 / Source: Periodic Table
- atomic_mass=51.9961 * Constants.amu, # Atomic mass = 51.9961 amu / Source: NIST
+ atomic_mass=51.9961 * Constants.AMU, # Atomic mass = 51.9961 amu / Source: NIST
temperature_melt=2180, # Melting temperature = 2180 K / Source: RSC
temperature_boil=2944, # Boiling temperature = 2944 K / Source: RSC
latent_heat_of_fusion=16500, # Latent heat of fusion = 16500 J/kg / Source: CRC
latent_heat_of_vaporization=344000 # Latent heat of vaporization = 344000 J/kg / Source: CRC
)
-Mn = ChemicalElement(
+MANGANESE = ChemicalElement(
name="Manganese",
atomic_number=25, # Atomic number = 25 / Source: Periodic Table
- atomic_mass=54.938045 * Constants.amu, # Atomic mass = 54.938045 amu / Source: NIST
+ atomic_mass=54.938045 * Constants.AMU, # Atomic mass = 54.938045 amu / Source: NIST
temperature_melt=1519, # Melting temperature = 1519 K / Source: RSC
temperature_boil=2334, # Boiling temperature = 2334 K / Source: RSC
latent_heat_of_fusion=12500, # Latent heat of fusion = 12500 J/kg / Source: CRC
latent_heat_of_vaporization=220000 # Latent heat of vaporization = 220000 J/kg / Source: CRC
)
-Fe = ChemicalElement(
+IRON = ChemicalElement(
name="Iron",
atomic_number=26, # Atomic number = 26 / Source: Periodic Table
- atomic_mass=55.845 * Constants.amu, # Atomic mass = 55.845 amu / Source: NIST
+ atomic_mass=55.845 * Constants.AMU, # Atomic mass = 55.845 amu / Source: NIST
temperature_melt=1809, # Melting temperature = 1809 K / Source: RSC
temperature_boil=3134, # Boiling temperature = 3134 K / Source: RSC
latent_heat_of_fusion=13800, # Latent heat of fusion = 13800 J/kg / Source: CRC
latent_heat_of_vaporization=340000 # Latent heat of vaporization = 340000 J/kg / Source: CRC
)
-Ni = ChemicalElement(
+NICKEL = ChemicalElement(
name="Nickel",
atomic_number=28, # Atomic number = 28 / Source: Periodic Table
- atomic_mass=58.6934 * Constants.amu, # Atomic mass = 58.6934 amu / Source: NIST
+ atomic_mass=58.6934 * Constants.AMU, # Atomic mass = 58.6934 amu / Source: NIST
temperature_melt=1728, # Melting temperature = 1728 K / Source: RSC
temperature_boil=3186, # Boiling temperature = 3186 K / Source: RSC
latent_heat_of_fusion=17200, # Latent heat of fusion = 17200 J/kg / Source: CRC
latent_heat_of_vaporization=377000 # Latent heat of vaporization = 377000 J/kg / Source: CRC
)
-Mo = ChemicalElement(
+MOLYBDENUM = ChemicalElement(
name="Molybdenum",
atomic_number=42,
- atomic_mass=95.96 * Constants.amu,
+ atomic_mass=95.96 * Constants.AMU,
temperature_melt=2896, # Melting temperature = 2896K (2623°C)
temperature_boil=4912, # Boiling temperature = 4912K (4639°C)
latent_heat_of_fusion=37480, # Latent heat of fusion = 37.48 kJ/mol
@@ -138,17 +138,17 @@ Mo = ChemicalElement(
# This dictionary maps chemical symbols (strings) to their corresponding ChemicalElement instances,
# allowing the parser to convert composition keys from the YAML file (like 'Fe': 0.675) to actual ChemicalElement objects needed by the Alloy class.
element_map = {
- 'C': C,
- 'N': N,
- 'Al': Al,
- 'Si': Si,
- 'P': P,
- 'S': S,
- 'Ti': Ti,
- 'V': V,
- 'Cr': Cr,
- 'Mn': Mn,
- 'Fe': Fe,
- 'Ni': Ni,
- 'Mo': Mo,
+ 'C': CARBON,
+ 'N': NITROGEN,
+ 'Al': ALUMINIUM,
+ 'Si': SILICON,
+ 'P': PHOSPHORUS,
+ 'S': SULFUR,
+ 'Ti': TITANIUM,
+ 'V': VANADIUM,
+ 'Cr': CHROMIUM,
+ 'Mn': MANGANESE,
+ 'Fe': IRON,
+ 'Ni': NICKEL,
+ 'Mo': MOLYBDENUM,
}