From 19d3dcf85174ae514290bd43983c1fbb8322f9a9 Mon Sep 17 00:00:00 2001
From: Ivan Korotkin <i.korotkin@soton.ac.uk>
Date: Tue, 12 Sep 2023 10:05:24 +0100
Subject: [PATCH] Moved STO validator from schema to new file validators.py

---
 bpx/__init__.py   |  1 +
 bpx/schema.py     | 41 +----------------------------------------
 bpx/validators.py | 42 ++++++++++++++++++++++++++++++++++++++++++
 3 files changed, 44 insertions(+), 40 deletions(-)
 create mode 100644 bpx/validators.py

diff --git a/bpx/__init__.py b/bpx/__init__.py
index a4b6ea2..e7d9f3b 100644
--- a/bpx/__init__.py
+++ b/bpx/__init__.py
@@ -6,6 +6,7 @@
 from .interpolated_table import InterpolatedTable
 from .expression_parser import ExpressionParser
 from .function import Function
+from .validators import check_sto_limits
 from .schema import BPX
 from .parsers import parse_bpx_str, parse_bpx_obj, parse_bpx_file
 from .utilities import get_electrode_stoichiometries, get_electrode_concentrations
diff --git a/bpx/schema.py b/bpx/schema.py
index 8fbb235..e12b4d2 100644
--- a/bpx/schema.py
+++ b/bpx/schema.py
@@ -2,7 +2,7 @@
 
 from pydantic import BaseModel, Field, Extra, root_validator
 
-from bpx import Function, InterpolatedTable
+from bpx import Function, InterpolatedTable, check_sto_limits
 
 from warnings import warn
 
@@ -296,45 +296,6 @@ class Experiment(ExtraBaseModel):
     )
 
 
-# Validates that the STO limits subbed into the OCPs give the correct voltage limits.
-# Works if both OCPs are defined as functions.
-# Blended electrodes are not supported.
-# This is a reusable validator to be used for both DFN/SPMe and SPM parameter sets.
-# https://docs.pydantic.dev/latest/usage/validators/#root-validators
-def check_sto_limits(cls, values):
-    try:
-        ocp_n = values.get("negative_electrode").ocp.to_python_function()
-        ocp_p = values.get("positive_electrode").ocp.to_python_function()
-    except AttributeError:
-        # OCPs defined as interpolated tables; do nothing
-        return values
-
-    sto_n_min = values.get("negative_electrode").minimum_stoichiometry
-    sto_n_max = values.get("negative_electrode").maximum_stoichiometry
-    sto_p_min = values.get("positive_electrode").minimum_stoichiometry
-    sto_p_max = values.get("positive_electrode").maximum_stoichiometry
-    V_min = values.get("cell").lower_voltage_cutoff
-    V_max = values.get("cell").upper_voltage_cutoff
-
-    # Checks the maximum voltage estimated from STO
-    V_max_sto = ocp_p(sto_p_min) - ocp_n(sto_n_max)
-    if V_max_sto > V_max:
-        warn(
-            f"The maximum voltage computed from the STO limits ({V_max_sto} V) "
-            f"is higher than the maximum allowed voltage ({V_max} V)"
-        )
-
-    # Checks the minimum voltage estimated from STO
-    V_min_sto = ocp_p(sto_p_max) - ocp_n(sto_n_min)
-    if V_min_sto < V_min:
-        warn(
-            f"The minimum voltage computed from the STO limits ({V_min_sto} V) "
-            f"is lower than the minimum allowed voltage ({V_min} V)"
-        )
-
-    return values
-
-
 class Parameterisation(ExtraBaseModel):
     cell: Cell = Field(
         alias="Cell",
diff --git a/bpx/validators.py b/bpx/validators.py
new file mode 100644
index 0000000..b7a8aa5
--- /dev/null
+++ b/bpx/validators.py
@@ -0,0 +1,42 @@
+from warnings import warn
+
+
+def check_sto_limits(cls, values):
+    """
+    Validates that the STO limits subbed into the OCPs give the correct voltage limits.
+    Works if both OCPs are defined as functions.
+    Blended electrodes are not supported.
+    This is a reusable validator to be used for both DFN/SPMe and SPM parameter sets.
+    """
+
+    try:
+        ocp_n = values.get("negative_electrode").ocp.to_python_function()
+        ocp_p = values.get("positive_electrode").ocp.to_python_function()
+    except AttributeError:
+        # OCPs defined as interpolated tables or one of the electrodes is blended; do nothing
+        return values
+
+    sto_n_min = values.get("negative_electrode").minimum_stoichiometry
+    sto_n_max = values.get("negative_electrode").maximum_stoichiometry
+    sto_p_min = values.get("positive_electrode").minimum_stoichiometry
+    sto_p_max = values.get("positive_electrode").maximum_stoichiometry
+    V_min = values.get("cell").lower_voltage_cutoff
+    V_max = values.get("cell").upper_voltage_cutoff
+
+    # Checks the maximum voltage estimated from STO
+    V_max_sto = ocp_p(sto_p_min) - ocp_n(sto_n_max)
+    if V_max_sto > V_max:
+        warn(
+            f"The maximum voltage computed from the STO limits ({V_max_sto} V) "
+            f"is higher than the upper voltage cut-off ({V_max} V)"
+        )
+
+    # Checks the minimum voltage estimated from STO
+    V_min_sto = ocp_p(sto_p_max) - ocp_n(sto_n_min)
+    if V_min_sto < V_min:
+        warn(
+            f"The minimum voltage computed from the STO limits ({V_min_sto} V) "
+            f"is less than the lower voltage cut-off ({V_min} V)"
+        )
+
+    return values