pyreactlab-core 0.1.2__tar.gz → 0.1.3__tar.gz

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyreactlab-core
-Version: 0.1.2
+Version: 0.1.3
 Summary: pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: Apache-2.0

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/pyproject.toml

@@ -1,74 +1,74 @@
-[build-system]
-requires = ["setuptools>=61.0", "wheel"]
-build-backend = "setuptools.build_meta"
-
-[project]
-name = "pyreactlab-core"
-version = "0.1.2"
-description = "pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis."
-readme = "README.md"
-requires-python = ">=3.11"
-license = "Apache-2.0"
-license-files = ["LICENSE"]
-authors = [
-    {name = "Sina Gilassi", email = "sina.gilassi@gmail.com"}
-]
-keywords = [
-    "chemical-engineering",
-    "chemical-reactions",
-    "reaction-representation",
-    "reaction-stoichiometry",
-    "reaction-analysis",
-]
-classifiers = [
-    "Development Status :: 1 - Planning",
-    "Intended Audience :: Education",
-    "Programming Language :: Python :: 3.11",
-    "Operating System :: Unix",
-    "Operating System :: MacOS :: MacOS X",
-    "Operating System :: Microsoft :: Windows",
-]
-dependencies = [
-    "numpy>=2.4.0",
-    "scipy>=1.16.3",
-    "pydantic>=2.12.5",
-    "pydantic-settings>=2.12.0",
-    "rich>=14.2.0",
-    "pythermodb-settings",
-]
-
-[project.urls]
-Homepage = "https://github.com/sinagilassi/PyReactLab-Core"
-Documentation = "https://pyreactlab-core.readthedocs.io/en/latest/"
-Source = "https://github.com/sinagilassi/PyReactLab-Core"
-Tracker = "https://github.com/sinagilassi/PyReactLab-Core/issues"
-
-[tool.setuptools]
-include-package-data = true
-
-[tool.setuptools.packages.find]
-where = ["."]
-include = ["pyreactlab_core*"]
-exclude = [
-    "tests",
-    "tests.*",
-    "examples",
-    "examples.*",
-    "notebooks",
-    "notebooks.*",
-    "statics",
-    "statics.*",
-    "private",
-    "private.*",
-    "app",
-    "app.*"
-]
-
-[tool.setuptools.package-data]
-pyreactlab_core = [
-    "config/*.yml",
-    "data/*.csv",
-    "templates/*.html",
-    "static/*",
-    "static/**/*"
-]
+[build-system]
+requires = ["setuptools>=61.0", "wheel"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pyreactlab-core"
+version = "0.1.3"
+description = "pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis."
+readme = "README.md"
+requires-python = ">=3.11"
+license = "Apache-2.0"
+license-files = ["LICENSE"]
+authors = [
+    {name = "Sina Gilassi", email = "sina.gilassi@gmail.com"}
+]
+keywords = [
+    "chemical-engineering",
+    "chemical-reactions",
+    "reaction-representation",
+    "reaction-stoichiometry",
+    "reaction-analysis",
+]
+classifiers = [
+    "Development Status :: 1 - Planning",
+    "Intended Audience :: Education",
+    "Programming Language :: Python :: 3.11",
+    "Operating System :: Unix",
+    "Operating System :: MacOS :: MacOS X",
+    "Operating System :: Microsoft :: Windows",
+]
+dependencies = [
+    "numpy>=2.4.0",
+    "scipy>=1.16.3",
+    "pydantic>=2.12.5",
+    "pydantic-settings>=2.12.0",
+    "rich>=14.2.0",
+    "pythermodb-settings",
+]
+
+[project.urls]
+Homepage = "https://github.com/sinagilassi/PyReactLab-Core"
+Documentation = "https://pyreactlab-core.readthedocs.io/en/latest/"
+Source = "https://github.com/sinagilassi/PyReactLab-Core"
+Tracker = "https://github.com/sinagilassi/PyReactLab-Core/issues"
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["pyreactlab_core*"]
+exclude = [
+    "tests",
+    "tests.*",
+    "examples",
+    "examples.*",
+    "notebooks",
+    "notebooks.*",
+    "statics",
+    "statics.*",
+    "private",
+    "private.*",
+    "app",
+    "app.*"
+]
+
+[tool.setuptools.package-data]
+pyreactlab_core = [
+    "config/*.yml",
+    "data/*.csv",
+    "templates/*.html",
+    "static/*",
+    "static/**/*"
+]

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/pyreactlab_core/configs/info.py

@@ -1,5 +1,5 @@
 # version
-__version__ = "0.1.2"
+__version__ = "0.1.3"
 # author
 __author__ = "Sina Gilassi"
 # email

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/pyreactlab_core/core/chem_react.py

@@ -46,6 +46,8 @@ class ChemReact:
     - Use = → when thermodynamics dominates
     - Use <=> → when kinetics + thermodynamics matter
     - Use => → when kinetics only matter
+    - The class supports reactions involving components in gas, liquid, aqueous, and solid phases.
+    - It includes methods for analyzing reactions, counting carbon atoms, determining reaction phases, and more.
     """
     # # NOTE: variables
     # system inputs
@@ -87,6 +89,8 @@ class ChemReact:
         - Use "<=>" when kinetics + thermodynamics matter
         - Use "=" when thermodynamics dominates
         - Use "=>" when kinetics only matter
+        - If components is None, component IDs will be an empty list.
+        - Component IDs are generated by combining the formula and state of each component, separated by a hyphen such as "H2O-l" for liquid water.
         """
         # NOTE: set reaction mode symbol
         self.reaction_mode_symbol = reaction_mode_symbol
@@ -386,6 +390,12 @@ class ChemReact:
                 products
             )
 
+            # SECTION: map components
+            map_components = self.map_components(
+                reactants,
+                products,
+            )
+
             # res
             res = {
                 'name': name,
@@ -406,6 +416,7 @@ class ChemReact:
                 'reaction_phase': reaction_phase,
                 'state_count': state_count,
                 'components': components,
+                'map_components': map_components,
                 'component_checker': self._component_checker,
             }
 
@@ -954,3 +965,55 @@ class ChemReact:
             return components
         except Exception as e:
             raise Exception(f"Error collecting components: {e}")
+
+    def map_components(
+            self,
+            reactants: List[Reactant],
+            products: List[Product],
+    ) -> Dict[str, Component]:
+        '''
+        Map components from reactants and products.
+
+        Parameters
+        ----------
+        reactants: list
+            List of reactants.
+        products: list
+            List of products.
+
+        Returns
+        -------
+        component_map: dict
+            Dictionary mapping component IDs to Component objects.
+        '''
+        try:
+            # NOTE: initialize component map
+            component_map: Dict[str, Component] = {}
+
+            # SECTION: Check components
+            if self.components is None:
+                return component_map
+
+            # SECTION: Map components from reactants/products
+            # NOTE: reaction participants
+            reaction_participants = reactants + products
+
+            for item in reaction_participants:
+                # component id
+                component_id_ = item['molecule_state']
+
+                # check
+                if (
+                    component_id_ in self.component_ids and
+                    component_id_ not in component_map
+                ):
+                    # >> get index
+                    index = self.component_ids.index(component_id_)
+                    # get component
+                    component = self.components[index]
+                    # map to component map
+                    component_map[component_id_] = component
+
+            return component_map
+        except Exception as e:
+            raise Exception(f"Error mapping components: {e}")

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/pyreactlab_core/models/reaction.py

@@ -193,3 +193,8 @@ class Reaction(BaseModel):
     @property
     def component_checker(self) -> bool:
         return self.analysis.get("component_checker", False)
+
+    @computed_field
+    @property
+    def map_components(self) -> Dict[str, Component]:
+        return self.analysis.get("map_components", {})

{pyreactlab_core-0.1.2 → pyreactlab_core-0.1.3}/pyreactlab_core.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyreactlab-core
-Version: 0.1.2
+Version: 0.1.3
 Summary: pyreactlab-core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.
 Author-email: Sina Gilassi <sina.gilassi@gmail.com>
 License-Expression: Apache-2.0