Merge pull request #2 from waikato-ahuora-smart-energy-systems/fix/te…

…st_asu_pr

Fix/test asu pr

compounds/Compound.py

@@ -1,9 +1,7 @@
-from pprint import pprint
 import xml.etree.ElementTree as ET
+from pydantic import BaseModel
 from typing import Dict
 import os
-import json
-from pydantic import BaseModel
 
 def convert_string_to_float(string: str) -> float | str:
     try:

property_packages/modular/builder/common_parsers.py

@@ -1,3 +1,4 @@
+from math import floor
 from typing import Any, Dict, List
 from .base_parser import BuildBase
 from compounds.Compound import Compound
@@ -10,14 +11,8 @@
 from idaes.models.properties.modular_properties.eos.ceos import Cubic, CubicType
 from idaes.models.properties.modular_properties.pure import RPP4, RPP3, Perrys
 from property_packages.modular.builder.data.chem_sep import ChemSep
-
-"""
-
-    TODO: Need to double check all equation numbers 
-    to throw errors if mis-matched or not found
-
-"""
-
+from pyomo.common.fileutils import this_file_dir
+import csv
 
 class base_units_parser(BuildBase):
     @staticmethod
@@ -188,7 +183,7 @@ def serialise_component(compound: Compound) -> Dict[str, Any]:
 class phase_equilibrium_state_parser(BuildBase):
     @staticmethod
     def serialise(compounds: List[Compound]) -> Dict[str, Any]:
-        return {("Vap", "Liq"): SmoothVLE} # TODO: Update to Smooth VLE_v2 https://github.com/IDAES/idaes-pse/blob/main/idaes/models/properties/modular_properties/phase_equil/smooth_VLE_2.py
+        return {("Vap", "Liq"): SmoothVLE}
 
 class phases_parser(BuildBase):
     @staticmethod
@@ -217,13 +212,27 @@ def serialise(compounds: List[Compound]) -> Dict[str, Any]:
         return (101325, pyunits.Pa)
 
 class state_bounds_parser(BuildBase):
+    """
+    State bounds are used to find optimal solution
+    TODO: need to find a way to dynamically determine these
+    """
     @staticmethod
     def serialise(compounds: List[Compound]) -> Dict[str, Any]:
-        return {
-            "flow_mol": (0, 100, 1000, pyunits.mol / pyunits.s),
-            "temperature": (273.15, 300, 500, pyunits.K),
-            "pressure": (5e4, 1e5, 1e6, pyunits.Pa),
-        }
+        min_melting_point = min([compound["NormalMeltingPointTemperature"].value for compound in compounds])
+        min_critical_temperature = min([compound["CriticalTemperature"].value for compound in compounds])
+
+        if(min_critical_temperature > 500):
+            return {
+                "flow_mol": (0, 100, 1000, pyunits.mol / pyunits.s),
+                "temperature": (min_melting_point, 300, 500, pyunits.K),
+                "pressure": (5e4, 1e5, 1e6, pyunits.Pa),
+            }
+        else:
+            return {
+                "flow_mol": (0, 100, 1000, pyunits.mol / pyunits.s),
+                "temperature": (min_melting_point, 150, 350, pyunits.K),
+                "pressure": (5e4, 1e5, 1e6, pyunits.Pa),
+            }
 
 class state_definition_parser(BuildBase):
     @staticmethod
@@ -239,9 +248,37 @@ class pr_kappa_parser(BuildBase):
     @staticmethod
     def serialise(compounds: List[Compound]) -> Dict[str, Any]:
         kappa_parameters = {}
+        compound_id_map = {}
+
         for i, compound1 in enumerate(compounds):
+            compound_id_map[str(floor(compound1["LibraryIndex"].value))] = compound1
             for j, compound2 in enumerate(compounds):
                 kappa_parameters[(compound1["CompoundID"].value, compound2["CompoundID"].value)] = 0.000
                 # Setting all interactions initially to zero
-                # TODO: Pass over the correct values
+
+        # TODO: Adjust method so the multiple kappa values for single pair are supported
+        # Open and read the interaction data file
+        file = open(this_file_dir() + "/data/pr.dat", 'r')
+        reader = csv.reader(file, delimiter=';')
+        for row in reader:
+
+            # Skip invalid rows
+            if len(row) < 4:
+                continue
+
+            # Extract ID1, ID2, kappa (k12) and comment
+            id1, id2, kappa, _ = row
+
+            try:
+                kappa_value = float(kappa)
+            except ValueError:
+                continue
+
+            # Check if the compound IDs exist in the compound list
+            if id1 in compound_id_map and id2 in compound_id_map:
+                compound1 = compound_id_map[id1]
+                compound2 = compound_id_map[id2]
+                kappa_parameters[(compound1["CompoundID"].value, compound2["CompoundID"].value)] = kappa_value
+                kappa_parameters[(compound2["CompoundID"].value, compound1["CompoundID"].value)] = kappa_value
+
         return {"PR_kappa": kappa_parameters}

property_packages/modular/builder/data/chem_sep.py

@@ -165,10 +165,6 @@ def build_parameters(cobj):
 
         @staticmethod
         def return_expression(b, cobj, T, dT=False):
-
-            print("Calculating pressure saturation pressure")
-            print("at the specified temperature", value(T), u.get_units(T))
-
             psat = (
                     exp(
                         cobj.pressure_sat_comp_coeff_A - cobj.pressure_sat_comp_coeff_B /