pythermodb-settings 0.1.1__tar.gz → 0.1.3__tar.gz

{pythermodb_settings-0.1.1/pythermodb_settings.egg-info → pythermodb_settings-0.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.1
+Version: 0.1.3
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "pythermodb-settings"
-version = "0.1.1"
+version = "0.1.3"
 description = "Add your description here"
 authors = [
     { name = "Sina Gilassi", email = "sina.gilassi@gmail.com" }

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3}/pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.1"
+__version__ = "0.1.3"
 __description__ = """PyThermoDB Settings is a Python package that acts as an interface between pythermdb and other applications, providing robust, Pydantic-based data models and configuration structures for managing thermodynamic database (ThermoDB) settings."""
 __author__ = "Sina Gilassi"
 __author_email__ = "sina.gilassi@gmail.com"

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3}/pythermodb_settings/models/__init__.py

@@ -1,5 +1,5 @@
 # export
-from .components import Component
+from .components import Component, ComponentIdentity
 from .conditions import Temperature, Pressure
 from .configs import ComponentConfig
 from .references import (
@@ -13,6 +13,7 @@ from .source import ComponentThermoDBSource
 
 __all__ = [
     "Component",
+    "ComponentIdentity",
     "Temperature",
     "Pressure",
     "ComponentConfig",

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3}/pythermodb_settings/models/components.py

@@ -39,3 +39,24 @@ class Component(BaseModel):
         arbitrary_types_allowed=True,
         extra="allow"
     )
+
+
+class ComponentIdentity(BaseModel):
+    """
+    Model for component identity.
+
+    Attributes
+    ----------
+    name_state : str
+        Component name-state identifier.
+    formula_state : str
+        Component formula-state identifier.
+    """
+    name_state: str = Field(
+        ...,
+        description="Component name-state identifier"
+    )
+    formula_state: str = Field(
+        ...,
+        description="Component formula-state identifier"
+    )

pythermodb_settings-0.1.3/pythermodb_settings/utils/__init__.py

@@ -0,0 +1,12 @@
+# export
+from .component_utils import (
+    create_component_id,
+    set_component_id,
+    create_binary_mixture_id
+)
+
+__all__ = [
+    "create_component_id",
+    "set_component_id",
+    "create_binary_mixture_id",
+]

pythermodb_settings-0.1.3/pythermodb_settings/utils/component_utils.py

@@ -0,0 +1,189 @@
+# import libs
+import logging
+from typing import Literal
+from pythermodb_settings.models import Component
+# local
+from ..models import ComponentIdentity
+
+# NOTE: logger
+logger = logging.getLogger(__name__)
+
+
+def create_component_id(
+    component: Component,
+    separator_symbol: str = '-'
+) -> ComponentIdentity:
+    '''
+    Create component name-state and formula-state identifiers.
+
+    Parameters
+    ----------
+    component : Component
+        The component for which to create the identifiers.
+    separator_symbol : str, optional
+        The symbol to use as a separator between the name/formula and
+
+    Returns
+    -------
+    ComponentIdentity
+        The component identity containing name-state and formula-state
+        identifiers.
+    '''
+    try:
+        # NOTE: extract component name
+        component_name = component.name.strip()
+        component_formula = component.formula.strip()
+        component_state = component.state.strip().lower()
+
+        # >> separator
+        separator_symbol = separator_symbol.strip()
+
+        # SECTION: create component identifiers
+        name_state = f"{component_name}{separator_symbol}{component_state}"
+        formula_state = f"{component_formula}{separator_symbol}{component_state}"
+
+        return ComponentIdentity(
+            name_state=name_state,
+            formula_state=formula_state
+        )
+    except Exception as e:
+        logger.error(
+            f"Failed to create component identifiers for "
+            f"'{component}': {e}"
+        )
+        raise e
+
+
+def set_component_id(
+    component: Component,
+    component_key: Literal[
+        'Name-State', 'Formula-State'
+    ],
+    separator_symbol: str = '-',
+) -> str:
+    '''
+    Set component identifier based on the specified key.
+
+    Parameters
+    ----------
+    component : Component
+        The component for which to set the identifier.
+    component_key : str
+        The key to determine which identifier to use.
+        Options are:
+            - 'Name-State': Use the name-state identifier.
+            - 'Formula-State': Use the formula-state identifier.
+    separator_symbol : str, optional
+        The symbol to use as a separator between the name/formula and state.
+        Default is '-'.
+
+    Returns
+    -------
+    str
+        The component identifier based on the specified key.
+    '''
+    try:
+        # NOTE: create component id
+        component_idx: ComponentIdentity = create_component_id(
+            component=component,
+            separator_symbol=separator_symbol
+        )
+
+        # set component id
+        if component_key == "Name-State":
+            return component_idx.name_state
+        elif component_key == "Formula-State":
+            return component_idx.formula_state
+        else:
+            raise ValueError(
+                f"Invalid component_key '{component_key}'. "
+                f"Must be 'Name-State' or 'Formula-State'."
+            )
+    except Exception as e:
+        logger.error(
+            f"Failed to set component identifier for "
+            f"'{component}': {e}"
+        )
+        raise e
+
+
+def create_binary_mixture_id(
+    component_1: Component,
+    component_2: Component,
+    mixture_key: Literal[
+        'Name', 'Formula'
+    ] = 'Name',
+    delimiter: str = "|"
+) -> str:
+    """Create a unique binary mixture ID based on two components.
+
+    Parameters
+    ----------
+    component1 : Component
+        The first component in the mixture.
+    component2 : Component
+        The second component in the mixture.
+    component_key : Literal['Name', 'Formula'], optional
+        The key to use for identifying the components, by default 'Name'.
+    delimiter : str, optional
+        Delimiter to separate the two components in the ID, by default "|".
+
+    Returns
+    -------
+    str
+        A unique binary mixture ID.
+
+    Raises
+    ------
+    ValueError
+        If the component_key is not recognized.
+
+    Examples
+    --------
+    The following example creates a binary mixture ID for water and ethanol
+    using their names:
+
+    >>> comp1 = Component(name="Water", formula="H2O", state="l")
+    >>> comp2 = Component(name="Ethanol", formula="C2H5OH", state="l")
+    >>> create_binary_mixture_id(comp1, comp2, mixture_key='Name')
+    'Ethanol|Water'
+    """
+    try:
+        # SECTION: validate inputs
+        # NOTE: component
+        if (
+            not isinstance(component_1, Component) or
+            not isinstance(component_2, Component)
+        ):
+            raise TypeError(
+                "Both component1 and component2 must be instances of Component"
+            )
+
+        # NOTE: delimiter
+        if not isinstance(delimiter, str):
+            raise TypeError("delimiter must be a string")
+        # strip delimiter
+        delimiter = delimiter.strip()
+
+        # SECTION: get component IDs
+        if mixture_key == 'Name':
+            comp1_id = component_1.name.strip()
+            comp2_id = component_2.name.strip()
+        elif mixture_key == 'Formula':
+            comp1_id = component_1.formula.strip()
+            comp2_id = component_2.formula.strip()
+        else:
+            raise ValueError(
+                "component_key must be either 'Name' or 'Formula'"
+            )
+
+        # SECTION: create unique mixture ID (sorted to ensure uniqueness)
+        mixture_id = delimiter.join(sorted([comp1_id, comp2_id]))
+        # strip
+        mixture_id = mixture_id.strip()
+
+        # return
+        return mixture_id
+    except Exception as e:
+        logging.error(f"Error in create_binary_mixture_id: {e}")
+        raise

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3/pythermodb_settings.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.1
+Version: 0.1.3
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.1 → pythermodb_settings-0.1.3}/pythermodb_settings.egg-info/SOURCES.txt

@@ -16,4 +16,6 @@ pythermodb_settings/models/conditions.py
 pythermodb_settings/models/configs.py
 pythermodb_settings/models/references.py
 pythermodb_settings/models/rules.py
-pythermodb_settings/models/source.py
+pythermodb_settings/models/source.py
+pythermodb_settings/utils/__init__.py
+pythermodb_settings/utils/component_utils.py