add energy to summary vars

Author: aabills

pybamm/models/full_battery_models/lithium_ion/electrode_soh.py

@@ -559,9 +559,7 @@ def get_min_max_stoichiometries(
     return esoh_solver.get_min_max_stoichiometries()
 
 
-def calculate_theoretical_energy(
-    parameter_values, initial_soc=1.0, final_soc=0.0, points=100
-):
+def theoretical_energy_integral(parameter_values, n_i, n_f, p_i, p_f, points=100):
     """
     Calculate maximum energy possible from a cell given OCV, initial soc, and final soc
     given voltage limits, open-circuit potentials, etc defined by parameter_values
@@ -570,10 +568,9 @@ def calculate_theoretical_energy(
     ----------
     parameter_values : :class:`pybamm.ParameterValues`
         The parameter values class that will be used for the simulation.
-    initial_soc : float
-        The soc at begining of discharge, default 1.0
-    final_soc : float
-        The soc at end of discharge, default 1.0
+    n_i, n_f, p_i, p_f : float
+        initial and final stoichiometries for the positive and negative
+        electrodes, respectively
     points : int
         The number of points at which to calculate voltage.
 
@@ -582,9 +579,6 @@ def calculate_theoretical_energy(
     E
         The total energy of the cell in Wh
     """
-    # Get initial and final stoichiometric values.
-    n_i, p_i = get_initial_stoichiometries(initial_soc, parameter_values)
-    n_f, p_f = get_initial_stoichiometries(final_soc, parameter_values)
     n_vals = np.linspace(n_i, n_f, num=points)
     p_vals = np.linspace(p_i, p_f, num=points)
     # Calculate OCV at each stoichiometry
@@ -601,3 +595,33 @@ def calculate_theoretical_energy(
     # Integrate and convert to W-h
     E = np.trapz(Vs, dx=dQ)
     return E
+
+
+def calculate_theoretical_energy(
+    parameter_values, initial_soc=1.0, final_soc=0.0, points=100, initial_stoichs=None
+):
+    """
+    Calculate maximum energy possible from a cell given OCV, initial soc, and final soc
+    given voltage limits, open-circuit potentials, etc defined by parameter_values
+
+    Parameters
+    ----------
+    parameter_values : :class:`pybamm.ParameterValues`
+        The parameter values class that will be used for the simulation.
+    initial_soc : float
+        The soc at begining of discharge, default 1.0
+    final_soc : float
+        The soc at end of discharge, default 1.0
+    points : int
+        The number of points at which to calculate voltage.
+
+    Returns
+    -------
+    E
+        The total energy of the cell in Wh
+    """
+    # Get initial and final stoichiometric values.
+    n_i, p_i = get_initial_stoichiometries(initial_soc, parameter_values)
+    n_f, p_f = get_initial_stoichiometries(final_soc, parameter_values)
+    E = theoretical_energy_integral(parameter_values, n_i, n_f, p_i, p_f, points=points)
+    return E

pybamm/solvers/solution.py

@@ -880,4 +880,14 @@ def _get_cycle_summary_variables(cycle_solution, esoh_solver):
         for var in esoh_sol.all_models[0].variables:
             cycle_summary_variables[var] = esoh_sol[var].data[0]
 
+        # Calculate theoretical energy
+        n_i = cycle_summary_variables["x_0"]
+        p_i = cycle_summary_variables["y_0"]
+        n_f = n_i + cycle_summary_variables["x_100 - x_0"]
+        p_f = p_i - cycle_summary_variables["y_0 - y_100"]
+        energy = pybamm.lithium_ion.electrode_soh.theoretical_energy_integral(
+            esoh_solver.parameter_values, n_i, n_f, p_i, p_f
+        )
+        cycle_summary_variables["Maximum theoretical energy [W.h]"] = energy
+
     return cycle_summary_variables