pythermodb-settings 0.1.2__py3-none-any.whl → 0.1.4__py3-none-any.whl

pythermodb_settings/configs/about.py

@@ -1,5 +1,5 @@
 # NOTE: app info
-__version__ = "0.1.2"
+__version__ = "0.1.4"
 __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/models/references.py

@@ -111,6 +111,35 @@ class ComponentReferenceThermoDB(BaseModel):
         extra="allow"
     )
 
+# NOTE: mixture reference thermodb model
+
+
+class MixtureReferenceThermoDB(BaseModel):
+    """
+    Model for mixture thermodynamic database (ThermoDB).
+
+    Attributes
+    ----------
+    components : List[Component]
+        The list of components forming the mixture for which the thermodynamic database is built.
+    reference_thermodb : ReferenceThermoDB
+        Reference thermodynamic database.
+    mixture_key : Literal['Name', 'Formula'], optional
+        Key to identify the mixture in the reference content, by default 'Name'.
+    """
+    components: List[Component] = Field(
+        ...,
+        description="The list of components forming the mixture for which the thermodynamic database is built."
+    )
+    reference_thermodb: ReferenceThermoDB = Field(
+        ..., description="Reference thermodynamic database."
+    )
+
+    model_config = ConfigDict(
+        arbitrary_types_allowed=True,
+        extra="allow"
+    )
+
 # NOTE: references thermodb model
 
 

pythermodb_settings/utils/__init__.py

@@ -1,7 +1,12 @@
 # export
-from .component_utils import create_component_id, set_component_id
+from .component_utils import (
+    create_component_id,
+    set_component_id,
+    create_binary_mixture_id
+)
 
 __all__ = [
     "create_component_id",
-    "set_component_id"
+    "set_component_id",
+    "create_binary_mixture_id",
 ]

pythermodb_settings/utils/component_utils.py

@@ -105,3 +105,85 @@ def set_component_id(
             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-0.1.2.dist-info → pythermodb_settings-0.1.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pythermodb-settings
-Version: 0.1.2
+Version: 0.1.4
 Summary: Add your description here
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: MIT

{pythermodb_settings-0.1.2.dist-info → pythermodb_settings-0.1.4.dist-info}/RECORD

@@ -1,18 +1,18 @@
 pythermodb_settings/__init__.py,sha256=VzJSYgJJNw_j5NmnIbq0pJhBd_9Kp-bbfOsRLepplSw,229
 pythermodb_settings/app.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 pythermodb_settings/configs/__init__.py,sha256=QR38PBCzgoFwYqcViR9bFT2YIR5m9s7q8C7cV4fZjz4,211
-pythermodb_settings/configs/about.py,sha256=vOAWpWG2BtmC2n4vqLEpLmZeytlYxk4WMGk0CQhMbXA,379
+pythermodb_settings/configs/about.py,sha256=Trp6S4eoy8ZC8KtiOaukejgMVYLM4SjCn74BHK4Lcz0,379
 pythermodb_settings/models/__init__.py,sha256=N0zptTFnWTNEcQQ00WFXXF5i3Xxq_zjbpSdIyhGRu7g,649
 pythermodb_settings/models/components.py,sha256=4CwZcGpbm1PiEBQUpEmo6T6mP4y3S3LIiHCM0y9C7XU,1674
 pythermodb_settings/models/conditions.py,sha256=Zm5JcM2kyMlS6b8hPbs6awa_6ps3xFoCVA4zwNPc5eg,1083
 pythermodb_settings/models/configs.py,sha256=57nXShSbtiVo9fP2OFIbzRqS87oT4ITRLYJi_bp5cFI,674
-pythermodb_settings/models/references.py,sha256=_MicXRkUdmZLMiuQEhMm2kJzmApHvz_CnjLaxxnueLg,5399
+pythermodb_settings/models/references.py,sha256=A27Y-7L8X-g2m-pxuDk0ateFScPE1MMEyoR1SH8VDVA,6359
 pythermodb_settings/models/rules.py,sha256=1a9CyTHwpQkZQXFJWDMrEcKQAOTOwquepoOQPGznTlc,74
 pythermodb_settings/models/source.py,sha256=liN4v1o8mqxclz8khca4anTOzLHO-5gCnK0MsfVgxGY,533
-pythermodb_settings/utils/__init__.py,sha256=Vc3UjM42beWALBoqNV6Vx71ofC2CjYNxUUvFgR44lvk,148
-pythermodb_settings/utils/component_utils.py,sha256=uL-_WWl8Wat1LEFMpodmQe1BklzY7yI8enguWYeSWwo,3196
-pythermodb_settings-0.1.2.dist-info/licenses/LICENSE,sha256=pHRAx3wjVKpt2ec3NyhntY6_bGgJqV2SyE8xNUJ7MYE,1090
-pythermodb_settings-0.1.2.dist-info/METADATA,sha256=SDi6-9y2tSUaG6d2azVYan79R_767aGA009AU-nMwt0,4894
-pythermodb_settings-0.1.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-pythermodb_settings-0.1.2.dist-info/top_level.txt,sha256=6IdVIbW__wHFsKQYx7DDnXArm10qiJVIyaoSEFQylK4,20
-pythermodb_settings-0.1.2.dist-info/RECORD,,
+pythermodb_settings/utils/__init__.py,sha256=eDbjrvNnRVt3SJ4d0h0BJtHoxQ9hemRQ7oN0An6-nZ0,228
+pythermodb_settings/utils/component_utils.py,sha256=Ko8PG1qG9A_mYV524Vews8H30mFRwowzhJmVpziKcV8,5755
+pythermodb_settings-0.1.4.dist-info/licenses/LICENSE,sha256=pHRAx3wjVKpt2ec3NyhntY6_bGgJqV2SyE8xNUJ7MYE,1090
+pythermodb_settings-0.1.4.dist-info/METADATA,sha256=vz5T-OYIG6b3VKe_emOeraoCsryJ-5iktwCAlhDVIhs,4894
+pythermodb_settings-0.1.4.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+pythermodb_settings-0.1.4.dist-info/top_level.txt,sha256=6IdVIbW__wHFsKQYx7DDnXArm10qiJVIyaoSEFQylK4,20
+pythermodb_settings-0.1.4.dist-info/RECORD,,