diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index ab8545185c33d813926e6a810ca04f1491843d83..5a3701aa73bee31e3eb882d72324b1974202788c 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -157,63 +157,7 @@ def thermal_diffusivity_by_heat_conductivity(
raise ValueError("Division by zero encountered in thermal diffusivity calculation")
-def energy_density_standard(
- temperature: Union[float, sp.Symbol],
- density: Union[float, MaterialProperty],
- heat_capacity: Union[float, MaterialProperty],
- latent_heat: Union[float, MaterialProperty]) \
- -> MaterialProperty:
-
- # Input validation to check for incompatible data types
- # if isinstance(temperature, float) and temperature < ABSOLUTE_ZERO:
- # raise ValueError(f"Temperature cannot be below absolute zero ({ABSOLUTE_ZERO}K)")
- '''if isinstance(density, float) and density <= 0:
- raise ValueError(f"Density must be positive, got {density}")
- if isinstance(heat_capacity, float) and heat_capacity <= 0:
- raise ValueError(f"Heat capacity must be positive, got {heat_capacity}")'''
- # _validate_positive(density, heat_capacity, names=['Density', 'Heat capacity'])
- '''if isinstance(latent_heat, float) and latent_heat < 0:
- raise ValueError(f"Latent heat cannot be negative (should be zero or positive), got {latent_heat}")'''
- # _validate_non_negative(latent_heat, names=['Latent heat'])
-
- '''sub_assignments = [
- assignment for prop in [density, heat_capacity, latent_heat]
- if isinstance(prop, MaterialProperty)
- for assignment in prop.assignments
- ]'''
- (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 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)
- # Just FYI: ps.Assignment(T.center, (s.h / s.density_mat - s.latent_heat_mat) / s.heat_capacity_mat)
-
-
-# For backward compatibility
-energy_density = energy_density_standard
-
-
-def energy_density_enthalpy_based(
- density: Union[float, MaterialProperty],
- specific_enthalpy: Union[float, MaterialProperty],
- latent_heat: Union[float, MaterialProperty]) \
- -> MaterialProperty:
-
- # _validate_positive(density, specific_enthalpy, names=["Density", "Specific enthalpy"])
- # _validate_non_negative(latent_heat, names=["Latent heat"])
-
- (density_expr, specific_enthalpy_expr, latent_heat_expr), sub_assignments \
- = _prepare_material_expressions(density, specific_enthalpy, latent_heat)
-
- energy_density_expr = density_expr * (specific_enthalpy_expr + latent_heat_expr)
- return MaterialProperty(energy_density_expr, sub_assignments)
-
-
-def energy_density_total_enthalpy(
+def energy_density(
density: Union[float, MaterialProperty],
specific_enthalpy: Union[float, MaterialProperty]) \
-> MaterialProperty:
@@ -227,184 +171,3 @@ def energy_density_total_enthalpy(
#print(specific_enthalpy_expr)
energy_density_expr = density_expr * specific_enthalpy_expr
return MaterialProperty(energy_density_expr, sub_assignments)
-
-
-'''
-def compute_energy_density_MaterialProperty(
- temperature: Union[float, sp.Expr],
- _density: Union[float, MaterialProperty],
- heat_capacity: Union[float, MaterialProperty],
- latent_heat: Union[float, MaterialProperty]) -> Tuple[MaterialProperty, float, float, float]:
- """
- Compute energy density for MaterialProperty objects dynamically and return as a MaterialProperty.
- """
- properties = {
- "density": _density,
- "heat_capacity": heat_capacity,
- "latent_heat": latent_heat
- }
-
- evaluated_properties = {}
- assignments = []
-
- for name, prop in properties.items():
- print(f"Processing {name}: {prop}, type: {type(prop)}")
-
- if isinstance(prop, MaterialProperty):
- print(f"{name} is a MaterialProperty")
- if len(prop.assignments) == 0:
- if isinstance(prop.expr, sp.Float):
- evaluated_properties[name] = float(prop.expr)
- elif isinstance(prop.expr, (sp.Piecewise, sp.Add, sp.Mul)):
- free_symbols = prop.expr.free_symbols
- if free_symbols:
- substitutions = {symbol: temperature for symbol in free_symbols}
- evaluated_properties[name] = prop.expr.subs(substitutions).evalf() if isinstance(temperature, float) else prop.expr.subs(substitutions)
- else:
- evaluated_properties[name] = prop.expr.evalf() if isinstance(temperature, float) else prop.expr
- print(f"Evaluated {name}: {evaluated_properties[name]}")
- elif len(prop.assignments) >= 1:
- expr = prop.expr
- subs_dict = {}
- for assignment in prop.assignments:
- ass_lhs = assignment.lhs
- ass_rhs = assignment.rhs
- print(f"{name} assignment - LHS: {ass_lhs}, RHS: {ass_rhs}")
-
- if isinstance(ass_rhs, (sp.Piecewise, sp.Add)):
- subs_dict_rhs = {symbol: temperature for symbol in ass_rhs.free_symbols}
- ass_rhs_val = ass_rhs.subs(subs_dict_rhs).evalf() if isinstance(temperature, float) else ass_rhs.subs(subs_dict_rhs)
- print(f"ass_rhs_val: {ass_rhs_val}")
- ass_rhs_val = int(ass_rhs_val) if assignment.lhs_type == "int" and isinstance(temperature, float) else ass_rhs_val
- subs_dict_lhs = {symbol: ass_rhs_val for symbol in ass_lhs.free_symbols}
- subs_dict.update(subs_dict_rhs)
- subs_dict.update(subs_dict_lhs)
- print(f"updated subs_dict: {subs_dict}")
- elif isinstance(ass_rhs, Tuple):
- tuple_values = [
- rhs_part.subs({symbol: temperature for symbol in rhs_part.free_symbols}).evalf()
- if isinstance(temperature, float)
- else rhs_part.subs({symbol: temperature for symbol in rhs_part.free_symbols})
- for rhs_part in ass_rhs
- ]
- subs_dict[ass_lhs] = ass_rhs
- print(f"Updated subs_dict with tuple: {subs_dict}")
- else:
- raise TypeError(f"Unknown assignment type: {type(ass_rhs)}")
- print(f"Substitution dictionary for {name}: {subs_dict}")
- evaluated_properties[name] = expr.subs(subs_dict).evalf() if isinstance(temperature, float) else expr.subs(subs_dict)
- print(f"Final evaluated {name}: {evaluated_properties[name]}")
- assignments.extend(prop.assignments)
- else:
- raise NotImplementedError(f"Unsupported number of assignments for {name}: {len(prop.assignments)}")
- else:
- # Wrap the non-MaterialProperty inputs directly
- evaluated_properties[name] = wrapper(prop)
-
- # Compute the final energy density expression
- energy_density_expr = evaluated_properties["density"] * (temperature * evaluated_properties["heat_capacity"] + evaluated_properties["latent_heat"])
-
- # Combine all assignments into a MaterialProperty
- energy_density_property = MaterialProperty(
- expr=energy_density_expr,
- assignments=assignments
- )
-
- print(f"Returning MaterialProperty with expr: {energy_density_property.expr} "
- f"and assignments: {energy_density_property.assignments}")
-
- return (
- energy_density_property,
- evaluated_properties["density"],
- evaluated_properties["heat_capacity"],
- evaluated_properties["latent_heat"],
- )
-
-
-def compute_energy_density_array(
- density: Union[float, MaterialProperty],
- heat_capacity: Union[float, MaterialProperty],
- latent_heat: Union[float, MaterialProperty],
- file_path: Optional[str] = None,
- temperature_array: Optional[np.ndarray] = None) \
- -> Tuple[np.ndarray, np.ndarray, np.ndarray, np.ndarray, np.ndarray]:
- """
- Compute energy density for temperatures from a file or a NumPy array.
- Args:
- density (float or MaterialProperty): Density of the material.
- heat_capacity (float or MaterialProperty): Specific heat capacity.
- latent_heat (float or MaterialProperty): Latent heat of the material.
- file_path (Optional[str]): Path to the temperature data file (optional).
- temperature_array (Optional[np.ndarray]): Array of temperature values (optional).
- Returns:
- Tuple[np.ndarray, np.ndarray]:
- - Array of temperatures.
- - Array of corresponding energy densities.
- Raises:
- ValueError: If both `file_path` and `temperature_array` are provided, or neither is provided.
- """
- print(f"Inside function\nfile_path: {file_path}, temperature_array: {temperature_array}")
- # Validate input
- if file_path is None and temperature_array is not None:
- if isinstance(temperature_array, np.ndarray):
- if temperature_array.size == 0:
- raise ValueError(f"Temperature array must not be empty")
- else:
- raise TypeError(f"Temperature array must be a numpy array, got {type(temperature_array)}")
-
- if file_path is not None and temperature_array is not None:
- raise ValueError("Provide only one of `file_path` or `temperature_array`, not both.")
- if file_path is None and temperature_array is None:
- raise ValueError("You must provide either `file_path` or `temperature_array`.")
-
- _temperatures = []
- _densities = []
- _heat_capacities = []
- _latent_heats = []
- _energy_densities = []
-
- # Handle temperatures from file
- if isinstance(file_path, str) and file_path:
- try:
- with open(file_path, 'r') as file:
- for line in file:
- # Skip non-data lines
- if not line.strip() or not line[0].isdigit():
- continue
-
- # Extract the temperature from the first column
- temperature = float(line.split()[0])
- _temperatures.append(temperature)
- except FileNotFoundError:
- raise FileNotFoundError(f"The file '{file_path}' does not exist.")
- except Exception as e:
- raise ValueError(f"An error occurred while processing the file: {e}")
-
- # Handle temperatures from NumPy array
- if temperature_array is None:
- raise ValueError("temperature_array is None")
- if temperature_array is not None:
- _temperatures = temperature_array.tolist()
- print(f"_temperatures: {_temperatures}")
-
- # Compute energy densities
- for temperature in _temperatures:
- print(f"temperature: {temperature}")
- energy_density, density_val, specific_heat_val, latent_heat_val = compute_energy_density_MaterialProperty(
- temperature=temperature,
- _density=density,
- heat_capacity=heat_capacity,
- latent_heat=latent_heat,
- )
- _densities.append(density_val)
- _heat_capacities.append(specific_heat_val)
- _latent_heats.append(latent_heat_val)
- _energy_densities.append(float(energy_density.expr))
-
- # Convert lists to NumPy arrays
- return (np.array(_temperatures),
- np.array(_densities),
- np.array(_heat_capacities),
- np.array(_latent_heats),
- np.array(_energy_densities))
-'''