refactor: make thermosystem use fluid_model object

Author: kjbrak

src/libecalc/domain/process/value_objects/fluid_stream/mixing.py

@@ -10,7 +10,7 @@
     IncompatibleThermoSystemProvidersException,
     ZeroTotalMassRateException,
 )
-from libecalc.domain.process.value_objects.fluid_stream.fluid_model import FluidComposition
+from libecalc.domain.process.value_objects.fluid_stream.fluid_model import FluidComposition, FluidModel
 from libecalc.domain.process.value_objects.fluid_stream.fluid_stream import FluidStream
 from libecalc.domain.process.value_objects.fluid_stream.process_conditions import ProcessConditions
 
@@ -105,12 +105,14 @@ def mix_streams(self, streams: list[FluidStream]) -> FluidStream:
         )
 
         # Create a new thermo system using the same type as the first stream
-        # Note: this assumes the thermo system provider supports initialization with composition, EoS model, and conditions
-        # TODO: use a factory method on the thermo system provider to create with the correct args
+        # Note: this assumes the thermo system provider supports initialization with FluidModel and conditions
         first_stream_thermo = streams[0].thermo_system
-        thermo_system_mix = first_stream_thermo.__class__(  # type: ignore[call-arg]
+        mix_fluid_model = FluidModel(
             composition=mix_composition,
             eos_model=reference_eos_model,
+        )
+        thermo_system_mix = first_stream_thermo.__class__(  # type: ignore[call-arg]
+            fluid_model=mix_fluid_model,
             conditions=conditions,
         )
 

src/libecalc/infrastructure/neqsim_fluid_provider/neqsim_fluid_factory.py

@@ -49,8 +49,7 @@ def create_thermo_system(self, pressure_bara: float, temperature_kelvin: float)
             temperature_kelvin=temperature_kelvin,
         )
         return NeqSimThermoSystem(
-            composition=self._fluid_model.composition,
-            eos_model=self._fluid_model.eos_model,
+            fluid_model=self._fluid_model,
             conditions=conditions,
         )
 

src/libecalc/infrastructure/neqsim_fluid_provider/neqsim_thermo_system.py

@@ -3,7 +3,7 @@
 from functools import cached_property
 
 from ecalc_neqsim_wrapper.thermo import NeqsimFluid
-from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidComposition
+from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidComposition, FluidModel
 from libecalc.domain.process.value_objects.fluid_stream.process_conditions import ProcessConditions
 from libecalc.domain.process.value_objects.fluid_stream.thermo_system import ThermoSystemInterface
 
@@ -17,14 +17,13 @@ class NeqSimThermoSystem(ThermoSystemInterface):
 
     def __init__(
         self,
-        composition: FluidComposition,
-        eos_model: EoSModel,
+        fluid_model: FluidModel,
         conditions: ProcessConditions,
         neqsim_fluid: NeqsimFluid | None = None,
     ):
         # Normalize composition to ensure it sums to 1
-        self._composition = composition.normalized()
-        self._eos_model = eos_model
+        self._composition = fluid_model.composition.normalized()
+        self._eos_model = fluid_model.eos_model
         self._conditions = conditions
 
         if neqsim_fluid is not None:
@@ -122,9 +121,14 @@ def flash_to_conditions(self, conditions: ProcessConditions, remove_liquid: bool
         # Get updated composition if liquid is removed, otherwise keep the original
         composition = updated_fluid.composition if remove_liquid else self._composition
 
-        return NeqSimThermoSystem(
+        # Create a new fluid model with the updated composition
+        updated_fluid_model = FluidModel(
             composition=composition,
             eos_model=self._eos_model,
+        )
+
+        return NeqSimThermoSystem(
+            fluid_model=updated_fluid_model,
             conditions=conditions,
             neqsim_fluid=updated_fluid,
         )
@@ -160,9 +164,14 @@ def flash_to_pressure_and_enthalpy_change(
             temperature_kelvin=updated_fluid.temperature_kelvin,
         )
 
-        return NeqSimThermoSystem(
+        # Create a new fluid model with the updated composition
+        updated_fluid_model = FluidModel(
             composition=composition,
             eos_model=self._eos_model,
+        )
+
+        return NeqSimThermoSystem(
+            fluid_model=updated_fluid_model,
             conditions=new_conditions,
             neqsim_fluid=updated_fluid,
         )

tests/libecalc/domain/process/conftest.py

@@ -1,6 +1,6 @@
 import pytest
 
-from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidComposition
+from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidComposition, FluidModel
 from libecalc.domain.process.value_objects.fluid_stream.fluid_stream import FluidStream
 from libecalc.domain.process.value_objects.fluid_stream.process_conditions import ProcessConditions
 from libecalc.domain.process.value_objects.fluid_stream.thermo_system import ThermoSystemInterface
@@ -47,13 +47,12 @@ class MockThermoSystem(ThermoSystemInterface):
 
     def __init__(
         self,
-        composition: FluidComposition | None = None,
-        eos_model: EoSModel = EoSModel.SRK,
-        conditions: ProcessConditions | None = None,
+        fluid_model: FluidModel,
+        conditions: ProcessConditions,
     ):
-        self._composition = composition or FluidComposition(methane=1.0)  # Default simple composition
-        self._eos_model = eos_model
-        self._conditions = conditions or ProcessConditions(pressure_bara=20.0, temperature_kelvin=310.0)
+        self._composition = fluid_model.composition
+        self._eos_model = fluid_model.eos_model
+        self._conditions = conditions
 
     @property
     def composition(self) -> FluidComposition:
@@ -104,21 +103,24 @@ def vapor_fraction_molar(self) -> float:
         return 1.0  # Mock value
 
     def flash_to_conditions(self, conditions: ProcessConditions, remove_liquid: bool = True):
-        return MockThermoSystem(self._composition, self._eos_model, conditions)
+        fluid_model = FluidModel(composition=self._composition, eos_model=self._eos_model)
+        return MockThermoSystem(fluid_model, conditions)
 
     def flash_to_pressure_and_enthalpy_change(
         self, pressure_bara: float, enthalpy_change: float, remove_liquid: bool = True
     ):
         new_temp = self.temperature_kelvin + (enthalpy_change / 1000.0)
         new_conditions = ProcessConditions(pressure_bara=pressure_bara, temperature_kelvin=new_temp)
-        return MockThermoSystem(self._composition, self._eos_model, new_conditions)
+        fluid_model = FluidModel(composition=self._composition, eos_model=self._eos_model)
+        return MockThermoSystem(fluid_model, new_conditions)
 
 
 @pytest.fixture
 def mock_thermo_system(medium_composition) -> MockThermoSystem:
     """Create a mock thermo system for testing."""
     conditions = ProcessConditions(pressure_bara=20.0, temperature_kelvin=310.0)
-    return MockThermoSystem(composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions)
+    fluid_model = FluidModel(composition=medium_composition, eos_model=EoSModel.SRK)
+    return MockThermoSystem(fluid_model, conditions)
 
 
 @pytest.fixture
@@ -127,7 +129,8 @@ def mock_thermo_system_factory(medium_composition):
 
     def factory(pressure_bara: float, temperature_kelvin: float):
         conditions = ProcessConditions(pressure_bara=pressure_bara, temperature_kelvin=temperature_kelvin)
-        return MockThermoSystem(composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions)
+        fluid_model = FluidModel(composition=medium_composition, eos_model=EoSModel.SRK)
+        return MockThermoSystem(fluid_model, conditions)
 
     return factory
 

tests/libecalc/domain/process/fluid_stream/test_mixing.py

@@ -4,7 +4,7 @@
     IncompatibleEoSModelsException,
     IncompatibleThermoSystemProvidersException,
 )
-from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel
+from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidModel
 from libecalc.domain.process.value_objects.fluid_stream.fluid_stream import FluidStream
 from libecalc.domain.process.value_objects.fluid_stream.mixing import SimplifiedStreamMixing
 from libecalc.domain.process.value_objects.fluid_stream.process_conditions import ProcessConditions
@@ -26,13 +26,11 @@ def test_mix_medium_and_ultra_rich_compositions(self, medium_composition, ultra_
         # Create thermo systems
         conditions = ProcessConditions(pressure_bara=pressure, temperature_kelvin=temperature)
         medium_thermo = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=eos_model,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=eos_model),
             conditions=conditions,
         )
         ultra_rich_thermo = NeqSimThermoSystem(
-            composition=ultra_rich_composition,
-            eos_model=eos_model,
+            fluid_model=FluidModel(composition=ultra_rich_composition, eos_model=eos_model),
             conditions=conditions,
         )
 
@@ -72,15 +70,13 @@ def test_mix_streams_with_different_conditions(self, medium_composition):
         # Create thermo systems
         conditions1 = ProcessConditions(pressure_bara=20.0, temperature_kelvin=300.0)
         thermo1 = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=eos_model,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=eos_model),
             conditions=conditions1,
         )
 
         conditions2 = ProcessConditions(pressure_bara=10.0, temperature_kelvin=350.0)
         thermo2 = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=eos_model,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=eos_model),
             conditions=conditions2,
         )
 
@@ -107,13 +103,11 @@ def test_mix_streams_with_different_eos_models(self, medium_composition):
         # Create thermo systems with different EoS models
         conditions = ProcessConditions(pressure_bara=15.0, temperature_kelvin=300.0)
         thermo1 = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=EoSModel.SRK,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK),
             conditions=conditions,
         )
         thermo2 = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=EoSModel.PR,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.PR),
             conditions=conditions,
         )
 
@@ -133,8 +127,7 @@ def test_mix_streams_with_different_thermo_system_providers(self, medium_composi
 
         # Create one stream with NeqSimThermoSystem
         neqsim_thermo = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=eos_model,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=eos_model),
             conditions=conditions,
         )
         neqsim_stream = FluidStream(thermo_system=neqsim_thermo, mass_rate_kg_per_h=500.0)

tests/libecalc/domain/process/fluid_stream/test_thermo_system.py

@@ -3,7 +3,7 @@
 import pytest
 
 from ecalc_neqsim_wrapper.thermo import NeqsimFluid
-from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel
+from libecalc.domain.process.value_objects.fluid_stream.fluid_model import EoSModel, FluidModel
 from libecalc.domain.process.value_objects.fluid_stream.process_conditions import ProcessConditions
 from libecalc.infrastructure.neqsim_fluid_provider.neqsim_thermo_system import NeqSimThermoSystem
 
@@ -15,9 +15,8 @@ def test_initialization_creates_neqsim_fluid(self, medium_composition):
         """Test that initialization creates a NeqsimFluid object internally."""
         with patch.object(NeqsimFluid, "create_thermo_system", return_value=Mock()) as mock_create:
             conditions = ProcessConditions(pressure_bara=10.0, temperature_kelvin=300.0)
-            thermo_system = NeqSimThermoSystem(
-                composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions
-            )
+            fluid_model = FluidModel(composition=medium_composition, eos_model=EoSModel.SRK)
+            thermo_system = NeqSimThermoSystem(fluid_model=fluid_model, conditions=conditions)
 
             # Check NeqsimFluid.create_thermo_system was called with correct arguments
             # Note: composition is normalized before being passed to create_thermo_system
@@ -38,11 +37,10 @@ def test_initialization_with_neqsim_fluid(self, medium_composition):
         """Test initialization with a provided NeqsimFluid object."""
         mock_fluid = Mock()
         conditions = ProcessConditions(pressure_bara=10.0, temperature_kelvin=300.0)
+        fluid_model = FluidModel(composition=medium_composition, eos_model=EoSModel.SRK)
 
         with patch.object(NeqsimFluid, "create_thermo_system", return_value=Mock()) as mock_create:
-            thermo_system = NeqSimThermoSystem(
-                composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions, neqsim_fluid=mock_fluid
-            )
+            thermo_system = NeqSimThermoSystem(fluid_model=fluid_model, conditions=conditions, neqsim_fluid=mock_fluid)
 
             # Check that create_thermo_system was not called
             mock_create.assert_not_called()
@@ -54,7 +52,7 @@ def test_immutability(self, medium_composition):
         """Test that NeqSimThermoSystem attributes are effectively immutable."""
         conditions = ProcessConditions(pressure_bara=10.0, temperature_kelvin=300.0)
         thermo_system = NeqSimThermoSystem(
-            composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK), conditions=conditions
         )
 
         # Attempting to modify public property attributes should raise an exception
@@ -102,7 +100,7 @@ def test_properties_cache(self, medium_composition):
             # Create the thermo system
             conditions = ProcessConditions(pressure_bara=10.0, temperature_kelvin=300.0)
             thermo_system = NeqSimThermoSystem(
-                composition=medium_composition, eos_model=EoSModel.SRK, conditions=conditions
+                fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK), conditions=conditions
             )
 
             # Access properties multiple times - should only compute once
@@ -136,7 +134,8 @@ def test_flash_to_conditions(self, medium_composition):
         # Create the original thermo system
         original_conditions = ProcessConditions(pressure_bara=10.0, temperature_kelvin=300.0)
         original_thermo = NeqSimThermoSystem(
-            composition=medium_composition, eos_model=EoSModel.SRK, conditions=original_conditions
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK),
+            conditions=original_conditions,
         )
 
         # Test with remove_liquid=False to preserve composition
@@ -170,8 +169,7 @@ def test_integration_properties_at_conditions(self, medium_composition):
         temperature = 400.0
         conditions = ProcessConditions(pressure_bara=pressure, temperature_kelvin=temperature)
         thermo_system = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=EoSModel.SRK,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK),
             conditions=conditions,
         )
 
@@ -191,8 +189,7 @@ def test_direct_vs_property_access(self, medium_composition):
         temperature = 400.0
         conditions = ProcessConditions(pressure_bara=pressure, temperature_kelvin=temperature)
         thermo_system = NeqSimThermoSystem(
-            composition=medium_composition,
-            eos_model=EoSModel.SRK,
+            fluid_model=FluidModel(composition=medium_composition, eos_model=EoSModel.SRK),
             conditions=conditions,
         )