Merge pull request #8 from cadet/add-dead-end-filtration

Add dead end filtration

.github/workflows/pipeline.yml

@@ -0,0 +1,54 @@
+name: pipeline
+
+on:
+  push:
+    branches:
+      - master
+      - dev
+      - add-dead-end-filtration
+      - test_ci
+  pull_request:
+
+
+jobs:
+  test-job:
+    runs-on: ubuntu-latest
+
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        python-version: ["3.10", "3.11", "3.12"]
+
+    env:
+      CONDA_FILE: environment.yml
+
+    steps:
+      - uses: actions/checkout@v4
+      - name: Set up Python ${{ matrix.python-version }}
+        uses: actions/setup-python@v3
+        with:
+          python-version: ${{ matrix.python-version }}
+
+      - name: Setup Conda Environment
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          miniforge-variant: Mambaforge
+          miniforge-version: latest
+          use-mamba: true
+          activate-environment: cadpythonsim
+          channels: conda-forge,
+
+      - name: install conda env
+        run: |
+          mamba env update -n cadpythonsim -f ${{ env.CONDA_FILE }}
+
+      - name: Install
+        run: |
+          python -m pip install --upgrade pip
+          pip install -e ./[testing]
+
+      - name: Test
+        run: |
+           pytest

.github/workflows/ruff.yml

@@ -0,0 +1,10 @@
+name: ruff
+
+name: Ruff
+on: [ push, pull_request ]
+jobs:
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v4
+      - uses: chartboost/ruff-action@v1

.gitignore

@@ -5,3 +5,4 @@ __pycache__/
 debug*
 *.h5
 *.egg-info
+.vscode

CADETPythonSimulator/exception.py

@@ -1,3 +1,8 @@
-class NotInitializedError(Exception):
-    """Exception raised when a unit operation is not yet initialized."""
+
+class CADETPythonSimError(Exception):
+    """Typical Exception for Error Handling"""
     pass
+
+class NotInitializedError(CADETPythonSimError):
+    """Exception raised when a unit operation is not yet initialized."""
+    pass

CADETPythonSimulator/residual.py

@@ -0,0 +1,84 @@
+import numpy as np
+from CADETPythonSimulator.exception import CADETPythonSimError
+import warnings
+
+def calculate_residual_volume_cstr(
+        V : float,
+        V_dot : float,
+        Q_in : float ,
+        Q_out : float
+        ) -> float:
+    """
+    Calculates the residual equations of the volume of a cstr.
+
+    Parameters
+    ----------
+    V : float
+        Volume within the CSTR
+    V_dot : float
+        Volume change rate of the CSTR
+    Q_in : float
+        Volume entering the Unit
+    Q_out : float
+        Volume leaving the Unit
+    Returns
+    -------
+    float 
+        Residual of the Flow equation of the CSTR with dimensions like the inpu
+    """
+
+    if V < 0:
+        raise CADETPythonSimError("V can't be less then zero")
+
+    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 :
+    """
+    Calculates the residual equations of the concentration of a cstr
+    
+    Parameters
+    ----------
+    c : np.ndarray
+        Concentration
+    c_dot : np.ndarray
+        Changing of the concentration
+    V : float
+        Volume within the CSTR
+    V_dot : float
+        Volume change rate of the CSTR
+    Q_in : float
+        Volume entering the Unit
+    Q_out : float
+        Volume leaving the Unit
+    c_in : np.ndarray
+        Initial concentration
+    """
+    if V < 0:
+        raise CADETPythonSimError("V can't be less then zero")
+
+
+    return c_dot * V + V_dot * c - Q_in * c_in + Q_out * c
+
+
+def calculate_residuals_visc_cstr():
+    """
+    Calculates the residual of the Viscosity equation of the CSTR
+    """
+    warnings.warn("Viscosity of CSTR not yet implemented")
+
+    return 0
+
+
+def calculate_residual_def():
+    """
+    Calculates the residual equations fo a dead end filtration equation.
+    """
+    raise NotImplementedError

CADETPythonSimulator/unit_operation.py

@@ -11,10 +11,14 @@
 )
 from CADETProcess.dynamicEvents import Section
 
-from CADETPythonSimulator.exception import NotInitializedError
+from CADETPythonSimulator.exception import NotInitializedError, CADETPythonSimError
 from CADETPythonSimulator.state import State, state_factory
+from CADETPythonSimulator.residual import (
+    calculate_residual_volume_cstr, calculate_residual_concentration_cstr, calculate_residuals_visc_cstr
+    )
 from CADETPythonSimulator.rejection import RejectionBase
 from CADETPythonSimulator.cake_compressibility import CakeCompressibilityBase
+from CADETPythonSimulator.viscosity import LogarithmicMixingViscosity, ViscosityBase
 
 
 class UnitOperationBase(Structure):
@@ -475,9 +479,9 @@ def compute_residual(
 
         """
         # Inlet DOFs are simply copied to the residual.
-        for i in range(self.n_dof_coupling):
-            residual[i] = self.y[i]
 
+        self.residuals['outlet']['c_poly'] = self.states['outlet']['c_poly']
+        self.residuals['outlet']['viscosity'] = self.states['outlet']['viscosity']
 
 class Outlet(UnitOperationBase):
     """System outlet."""
@@ -532,6 +536,7 @@ class Cstr(UnitOperationBase):
     }
     _state_structures = ['inlet', 'bulk']
 
+
     def compute_residual(
             self,
             t: float,
@@ -565,12 +570,11 @@ def compute_residual(
         # for i in range(self.n_comp):
         #     self.residuals['bulk']['c'][i] = c_dot[i] * V + V_dot * c[i] - Q_in * c_in[i] + Q_out * c[i]
         # Alternative: Can we vectorize this?
-        self.residuals['bulk']['c'] = c_dot * V + V_dot * c - Q_in * c_in + Q_out * c
-
-        self.residuals['bulk']['Volume'] = V_dot - self.Q_in + Q_out
+        self.residuals['bulk']['c'] = calculate_residual_concentration_cstr(c, c_dot, V, V_dot,  Q_in, Q_out, c_in) 
 
-        # TODO: What about viscosities?
+        self.residuals['bulk']['Volume'] = calculate_residual_volume_cstr(V, V_dot, Q_in, Q_out)
 
+        self.residuals['inlet']['viscosity'] = calculate_residuals_visc_cstr()
 
 class DeadEndFiltration(UnitOperationBase):
     """
@@ -653,6 +657,10 @@ def compute_residual(
 
         residual[self.n_dof_coupling + 2] = ((self.c(t) * y_dot[0]) / (1-self.c(t)/self.density)) - y_dot[2]
 
+        self.residuals['retentate']
+        self.residuals['permeate']
+
+
 
 class CrossFlowFiltration(UnitOperationBase):
     """
@@ -778,4 +786,4 @@ def compute_residual(
             Residual of the unit operation.
 
         """
-        raise NotImplementedError()
+        raise NotImplementedError()

pyproject.toml

@@ -64,3 +64,8 @@ markers = [
 
 [tool.setuptools.dynamic]
 version = { attr = "CADETPythonSimulator.__version__" }
+
+[tool.ruff]
+# Same as Black.
+line-length = 88
+indent-width = 4