Split pHPitz into reactive and solubility models

Author: kvashchuka

backend/src/acidwatch_api/models/__init__.py

@@ -3,7 +3,8 @@
 from .arcs import ArcsAdapter
 from .solubilityccs import SolubilityCCSAdapter
 from .gibbs_minimization_model import GibbsMinimizationModelAdapter
-from .phpitz import PhpitzAdapter
+from .phpitz_reactive import PhpitzReactiveAdapter
+from .phpitz_solubility import PhpitzSolubilityAdapter
 from .arcs_exp import ArcsExpAdapter
 
 __all__ = [
@@ -15,5 +16,6 @@
     "ArcsExpAdapter",
     "SolubilityCCSAdapter",
     "GibbsMinimizationModelAdapter",
-    "PhpitzAdapter",
+    "PhpitzReactiveAdapter",
+    "PhpitzSolubilityAdapter",
 ]

…ckend/src/acidwatch_api/models/phpitz.py …/acidwatch_api/models/phpitz_reactive.pybackend/src/acidwatch_api/models/phpitz.py renamed to backend/src/acidwatch_api/models/phpitz_reactive.py backend/src/acidwatch_api/models/phpitz.py renamed to backend/src/acidwatch_api/models/phpitz_reactive.py

@@ -8,9 +8,9 @@
 from acidwatch_api.settings import SETTINGS
 
 
-class PhpitzAdapter(BaseAdapter):
-    model_id = "phpitz"
-    display_name = "pHPitz"
+class PhpitzReactiveAdapter(BaseAdapter):
+    model_id = "phpitz_reactive"
+    display_name = "pHPitz reactive"
 
     valid_substances = [
         "O2",
@@ -47,6 +47,7 @@ async def run(self) -> RunResult:
                 },
                 "temperature": self.conditions.temperature,
                 "pressure": self.conditions.pressure,
+                "solubility": False,
             },
             timeout=60.0,
         )

backend/src/acidwatch_api/models/phpitz_solubility.py

@@ -0,0 +1,58 @@
+from __future__ import annotations
+
+from acidwatch_api.models.base import (
+    BaseAdapter,
+    RunResult,
+)
+from acidwatch_api.models.datamodel import TextResult
+from acidwatch_api.settings import SETTINGS
+
+
+class PhpitzSolubilityAdapter(BaseAdapter):
+    model_id = "phpitz_solubility"
+    display_name = "pHPitz solubility"
+
+    valid_substances = [
+        "O2",
+        "H2O",
+        "H2S",
+        "SO2",
+        "NO2",
+        "N2",
+        "NO",
+        "H2SO4",
+        "HNO3",
+        "S8",
+        "NH3",
+        "N2O",
+        "N2O4",
+        "NH4HSO4",
+        "HCHO",
+        "CH3CHO",
+        "CH3COCH3",
+        "HCOOH",
+        "CH3COOH",
+    ]
+    description = "Computational model developed by Baard Kaasa as part of our CCS research on CO2 Impurities. Solubility part."
+
+    category = "Secondary"
+    base_url = SETTINGS.phpitz_api_base_uri
+
+    async def run(self) -> RunResult:
+        res = await self.client.post(
+            "/api/run",
+            json={
+                "concentrations": {
+                    key.lower(): value for key, value in self.concentrations.items()
+                },
+                "temperature": self.conditions.temperature,
+                "pressure": self.conditions.pressure,
+                "reactive": False,
+            },
+            timeout=60.0,
+        )
+        res.raise_for_status()
+
+        data = res.json()
+
+        return {}, TextResult(data=data["raw"], label="pHPitz Solubility Output")

backend/src/acidwatch_api/routes/models.py

@@ -31,7 +31,8 @@
     ArcsExpAdapter,
     BaseAdapter,
     GibbsMinimizationModelAdapter,
-    PhpitzAdapter,
+    PhpitzReactiveAdapter,
+    PhpitzSolubilityAdapter,
     SolubilityCCSAdapter,
     TocomoAdapter,
     get_parameters_schema,
@@ -57,7 +58,8 @@ def get_adapters() -> AdapterSet:
             ArcsExpAdapter,
             SolubilityCCSAdapter,
             GibbsMinimizationModelAdapter,
-            PhpitzAdapter,
+            PhpitzReactiveAdapter,
+            PhpitzSolubilityAdapter,
         )
     }