WIP on HMW_NaCl test

Cantera · Oct 7, 2019 · d012a38 · d012a38
1 parent 00e1341
commit d012a38
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Showing 2 changed files with 19 additions and 4 deletions.
diff --git a/interfaces/cython/cantera/ctml2yaml.py b/interfaces/cython/cantera/ctml2yaml.py
@@ -133,6 +133,7 @@ class Phase:
         "idealsolidsolution": "ideal-condensed",
         "fixedchempot": "fixed-chemical-potential",
         "pureliquidwater": "liquid-water-IAPWS95",
+        "HMW": "HMW-electrolyte",
     }
     _kinetics_model_mapping = {
         "gaskinetics": "gas",
@@ -154,6 +155,7 @@ class Phase:
         "temperature": "T",
         "pressure": "P",
         "coverages": "coverages",
+        "soluteMolalities": "molalities",
     }
 
     _pure_fluid_mapping = {
@@ -270,10 +272,15 @@ def __init__(self, phase):
 
         state_node = phase.find("state")
         if state_node is not None:
-            phase_state = FlowMap({})
+            phase_state = FlowMap()
             for prop in state_node:
                 property_name = self._state_properties_mapping[prop.tag]
-                if prop.tag in ["moleFractions", "massFractions", "coverages"]:
+                if prop.tag in [
+                    "moleFractions",
+                    "massFractions",
+                    "coverages",
+                    "soluteMolalities",
+                ]:
                     value = split_species_value_string(prop.text)
                 else:
                     value = get_float_or_units(prop)
@@ -1011,7 +1018,9 @@ def convert(inpfile, outfile):
             output_species.yaml_set_comment_before_after_key("species", before="\n")
         else:
             output_species[this_data_node_id] = species_data
-            output_species.yaml_set_comment_before_after_key(this_data_node_id, before="\n")
+            output_species.yaml_set_comment_before_after_key(
+                this_data_node_id, before="\n"
+            )
 
     # Reactions
     reaction_data = []

diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py
@@ -1037,4 +1037,10 @@ def test_water_IAPWS95_thermo(self):
             yamlWater.TD = T, dens
             self.assertNear(ctmlWater.viscosity, yamlWater.viscosity)
             self.assertNear(ctmlWater.thermal_conductivity,
-                            yamlWater.thermal_conductivity)
+                            yamlWater.thermal_conductivity)
+
+    # def test_hmw_nacl_phase(self):
+    #     ctml2yaml.convert(Path(self.test_data_dir).joinpath("HMW_NaCl_sp1977_alt.xml"),
+    #                       Path(self.test_work_dir).joinpath("HMW_NaCl_sp1977_alt.yaml"))
+    #     ctmlPhase, yamlPhase = self.checkConversion("HMW_NaCl_sp1977_alt")
+    #     self.checkThermo(ctmlPhase, yamlPhase, [300, 500, 1300, 2000])