Fix Formating....

Author: daklauss

CADETPythonSimulator/__init__.py

@@ -1,3 +1,4 @@
 """Version information."""
+
 name = "CADET-Python-Simulator"
 __version__ = "0.0.1"

CADETPythonSimulator/componentsystem.py

@@ -81,16 +81,18 @@ class CPSComponent(Component):
 
     """
 
-    def __init__(self,
-                 name=None,
-                 species=None,
-                 charge=None,
-                 molecular_weight=None,
-                 density=None,
-                 molecular_volume=None,
-                 viscosity=None,
-                 pure_density=None,
-                 specific_cake_resistance=None):
+    def __init__(
+        self,
+        name=None,
+        species=None,
+        charge=None,
+        molecular_weight=None,
+        density=None,
+        molecular_volume=None,
+        viscosity=None,
+        pure_density=None,
+        specific_cake_resistance=None,
+    ):
         """Construct CPSComponent."""
         self.name = name
         self._species = []
@@ -104,7 +106,7 @@ def __init__(self,
                 molecular_volume,
                 viscosity,
                 pure_density,
-                specific_cake_resistance
+                specific_cake_resistance,
             )
         elif isinstance(species, str):
             self.add_species(
@@ -115,7 +117,7 @@ def __init__(self,
                 molecular_volume,
                 viscosity,
                 pure_density,
-                specific_cake_resistance
+                specific_cake_resistance,
             )
         elif isinstance(species, list):
             if charge is None:
@@ -141,7 +143,7 @@ def __init__(self,
                     molecular_volume[i],
                     viscosity[i],
                     pure_density[i],
-                    specific_cake_resistance[i]
+                    specific_cake_resistance[i],
                 )
         else:
             raise CADETPythonSimError("Could not determine number of species")
@@ -182,6 +184,7 @@ def specific_cake_resistance(self):
         """List of float or None: specific cake resistance of the subspecies."""
         return [spec.specific_cake_resistance for spec in self.species]
 
+
 class CPSComponentSystem(ComponentSystem):
     """
     Component System Class.
@@ -228,16 +231,16 @@ class CPSComponentSystem(ComponentSystem):
     """
 
     def __init__(
-            self,
-            components=None,
-            name=None,
-            charges=None,
-            molecular_weights=None,
-            densities=None,
-            molecular_volume=None,
-            viscosities=None,
-            specific_cake_resistances=None
-        ):
+        self,
+        components=None,
+        name=None,
+        charges=None,
+        molecular_weights=None,
+        densities=None,
+        molecular_volume=None,
+        viscosities=None,
+        specific_cake_resistances=None,
+    ):
         """
         Initialize the ComponentSystem object.
 
@@ -295,7 +298,6 @@ def __init__(
         if specific_cake_resistances is None:
             specific_cake_resistances = n_comp * [None]
 
-
         for i, comp in enumerate(components):
             self.add_component(
                 comp,
@@ -304,7 +306,7 @@ def __init__(
                 density=densities[i],
                 molecular_volume=molecular_volume[i],
                 viscosity=viscosities[i],
-                specific_cake_resistance=specific_cake_resistances[i]
+                specific_cake_resistance=specific_cake_resistances[i],
             )
 
     @wraps(CPSComponent.__init__)
@@ -327,8 +329,7 @@ def add_component(self, component, *args, **kwargs):
 
         if component.name in self.names:
             raise CADETPythonSimError(
-                f"Component '{component.name}' "
-                "already exists in ComponentSystem."
+                f"Component '{component.name}' already exists in ComponentSystem."
             )
 
         self._components.append(component)
@@ -356,7 +357,7 @@ def viscosities(self):
         """list: List of species viscosity."""
         viscosities = []
         for comp in self.components:
-            viscosities +=comp.viscosity
+            viscosities += comp.viscosity
 
         return viscosities
 

CADETPythonSimulator/coupling_interface.py

@@ -8,20 +8,17 @@ class CouplingInterface(abc.ABC):
 
     @abc.abstractmethod
     def get_coupled_state(
-        self,
-        origin_list: list[(dict, float)],
-        state: str
-        ) -> np.ndarray:
+        self, origin_list: list[(dict, float)], state: str
+    ) -> np.ndarray:
         """Calculate new state for destination_unit."""
 
 
 class WeightedAverageCoupling(CouplingInterface):
     """Implements the Coupling Interface for average Coupling."""
 
-    def get_coupled_state(self,
-                          origin_list: list[(dict, float)],
-                          state: str
-                          ) -> np.ndarray:
+    def get_coupled_state(
+        self, origin_list: list[(dict, float)], state: str
+    ) -> np.ndarray:
         """Calculate new state for destination_unit with average Coupling."""
         ret = np.zeros(origin_list[0][0][state].shape)
         rate_tot = 0

CADETPythonSimulator/distribution_base.py

@@ -3,13 +3,15 @@
 from CADETPythonSimulator.componentsystem import CPSComponentSystem
 from CADETPythonSimulator.exception import CADETPythonSimError
 
+
 class DistributionBase:
     """Small wrapper class for implementing Distributions for Boundary Conditions."""
 
-    def get_distribution(t: float, section_nr: int)->np.ndarray:
+    def get_distribution(t: float, section_nr: int) -> np.ndarray:
         """Abtract class to call."""
         pass
 
+
 class ConstantVolumeDistribution(DistributionBase):
     """Implements DistributionBase for a Constant Volume Distribution."""
 
@@ -29,26 +31,19 @@ def __init__(self, component_system: CPSComponentSystem, c: npt.ArrayLike):
 
         n = [i for i in self.c]
         m = [
-            n_i * self.component_system.molecular_weights[i]
-            for i, n_i in enumerate(n)
-        ]
-        V = [
-            m_i / self.component_system.densities[i]
-            for i, m_i in enumerate(m)
+            n_i * self.component_system.molecular_weights[i] for i, n_i in enumerate(n)
         ]
+        V = [m_i / self.component_system.densities[i] for i, m_i in enumerate(m)]
         V_solvent = 1 - sum(V)
 
-        if V_solvent<0:
+        if V_solvent < 0:
             raise CADETPythonSimError(
                 "Last species Volume is negative. Misconfigured Simulation"
-                )
+            )
 
         V.append(V_solvent)
 
-        self.V_dist = [
-            i / sum(V)
-            for i in V
-            ]
+        self.V_dist = [i / sum(V) for i in V]
 
     def get_distribution(self, t, sec) -> list[float]:
         """Return Constant Volume Distribution."""
@@ -72,27 +67,20 @@ def __init__(self, component_system: CPSComponentSystem, c: npt.ArrayLike):
         self.component_system = component_system
 
         n = [i for i in c]
-        m = [
-            n_i * component_system.molecular_weights[i]
-            for i, n_i in enumerate(n)
-        ]
-        V = [
-            m_i / component_system.densities[i]
-            for i, m_i in enumerate(m)
-        ]
+        m = [n_i * component_system.molecular_weights[i] for i, n_i in enumerate(n)]
+        V = [m_i / component_system.densities[i] for i, m_i in enumerate(m)]
         V_solvent = 1 - sum(V)
 
-        if V_solvent<0:
+        if V_solvent < 0:
             raise CADETPythonSimError(
                 "Last species Volume is negative. Misconfigured Simulation"
-                )
+            )
 
         m_solvent = component_system.densities[-1] * V_solvent
         n_solvent = m_solvent / component_system.molecular_weights[-1]
 
         self.c = [*c, n_solvent]
 
-
     def get_distribution(self, t, sec) -> list[float]:
         """Return Constant Concentrations."""
         return self.c

CADETPythonSimulator/residual.py

@@ -6,11 +6,8 @@
 
 
 def calculate_residual_volume_cstr(
-        V: float,
-        V_dot: float,
-        Q_in: float,
-        Q_out: float
-        ) -> float:
+    V: float, V_dot: float, Q_in: float, Q_out: float
+) -> float:
     """
     Calculate the residual equations of the volume of a CSTR.
 
@@ -36,15 +33,16 @@ def calculate_residual_volume_cstr(
 
     return V_dot - Q_in + Q_out
 
+
 def calculate_residual_concentration_cstr(
-        c: np.ndarray,
-        c_dot: np.ndarray,
-        V: float,
-        V_dot: float,
-        Q_in: float,
-        Q_out: float,
-        c_in: np.ndarray
-        ) -> np.ndarray:
+    c: np.ndarray,
+    c_dot: np.ndarray,
+    V: float,
+    V_dot: float,
+    Q_in: float,
+    Q_out: float,
+    c_in: np.ndarray,
+) -> np.ndarray:
     """
     Calculate the residual equations of the concentration of a CSTR.
 
@@ -71,20 +69,22 @@ def calculate_residual_concentration_cstr(
 
     return c_dot * V + V_dot * c - Q_in * c_in + Q_out * c
 
+
 def calculate_residual_visc_cstr():
     """Calculate the residual of the Viscosity equation of the CSTR."""
     warnings.warn("Viscosity of CSTR not yet implemented")
 
     return 0
 
+
 def calculate_residual_cake_vol_def(
-        V: float,
-        rejection: np.ndarray,
-        densities: np.ndarray,
-        molecular_weights: np.ndarray,
-        c_in: np.ndarray,
-        V_C: float
-        ) -> float:
+    V: float,
+    rejection: np.ndarray,
+    densities: np.ndarray,
+    molecular_weights: np.ndarray,
+    c_in: np.ndarray,
+    V_C: float,
+) -> float:
     """
     Residual equation for the Cake Volume.
 
@@ -106,15 +106,16 @@ def calculate_residual_cake_vol_def(
     """
     return -V_C + V * np.sum(rejection * c_in * molecular_weights / densities)
 
+
 def calculate_residual_press_easy_def(
-        V_dot_Perm: float,
-        V_C: float,
-        deltap: float,
-        A: float,
-        mu: float,
-        Rm: float,
-        alpha: float
-        ) -> float:
+    V_dot_Perm: float,
+    V_C: float,
+    deltap: float,
+    A: float,
+    mu: float,
+    Rm: float,
+    alpha: float,
+) -> float:
     """
     Calculate the residual equations.
 
@@ -139,9 +140,10 @@ def calculate_residual_press_easy_def(
         Specific cake resistance
 
     """
-    hyd_resistance = (Rm + alpha*V_C/A) * mu
+    hyd_resistance = (Rm + alpha * V_C / A) * mu
+
+    return deltap * A - V_dot_Perm * hyd_resistance
 
-    return deltap * A - V_dot_Perm* hyd_resistance
 
 def calculate_residual_visc_def():
     """Calculate the residual of the Viscosity equation of the CSTR."""