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Commit 9d078fd8 authored by Rahil Doshi's avatar Rahil Doshi
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Merge branch 'development' into release/v0.1.0

parents 6e1e556e e422044f
Branches release/v0.1.0
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src/pymatlib/core/codegen/interpolation_array_container.py
+ 11
− 73
View file @ 9d078fd8
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)
......
src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_binary_search_cpp.h
+ 8
− 7
View file @ 9d078fd8
......@@ -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);
}
src/pymatlib/core/cpp/include/pymatlib_interpolators/interpolate_double_lookup_cpp.h
+ 4
− 4
View file @ 9d078fd8
......@@ -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);
}
src/pymatlib/data/constants.py
+ 10
− 12
View file @ 9d078fd8
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
src/pymatlib/data/element_data.py
+ 39
− 39
View file @ 9d078fd8
......@@ -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,
}
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