[test] add test_convert.py

test/data/lxcat-test-convert.xml

@@ -0,0 +1,68 @@
+<!-- This file is for testing only. The format is simplified of https://nl.lxcat.net/data/xml/lxcat_xml.zip -->
+<zcross>
+  <database id="test">
+    <groups>
+      <group id="CO2">
+        <processes>
+          <!-- The electron energy starts from a value larger than the threshold-->
+          <process collisionType="inelastic" inelasticType="ionization">
+            <reactants>
+              <electron/>
+              <molecule>CO2</molecule>
+            </reactants>
+            <products>
+              <electron/>
+              <electron/>
+              <molecule charge="1" state="Total Ionization">CO2</molecule>
+            </products>
+            <parameters>
+              <parameter name="E" units="eV">15.0</parameter>
+            </parameters>
+            <data_x type="energy" units="eV">20.0</data_x>
+            <data_y type="cross_section" units="m2">5.5e-22</data_y>
+          </process>
+        </processes>
+      </group>
+      <group id="O2">
+        <processes>
+          <!-- The electron energy starts from the threshold in this process-->
+          <process collisionType="inelastic" inelasticType="ionization">
+            <reactants>
+              <electron/>
+              <molecule>O2</molecule>
+            </reactants>
+            <products>
+              <electron/>
+              <electron/>
+              <molecule charge="1" state="Total Ionization">O2</molecule>
+            </products>
+            <parameters>
+              <parameter name="E" units="eV">15.0</parameter>
+            </parameters>
+            <data_x type="energy" units="eV">15.0 20.0</data_x>
+            <data_y type="cross_section" units="m2">0.0 5.5e-22</data_y>
+          </process>
+        </processes>
+      </group>
+      <group id="O2">
+        <processes>
+          <!-- The electron energy starts from the threshold in this process-->
+          <process collisionType="inelastic" inelasticType="attachment">
+            <reactants>
+              <electron/>
+              <molecule>O2</molecule>
+            </reactants>
+            <products>
+              <molecule charge="-1">O2</molecule>
+            </products>
+            <parameters>
+              <parameter name="E" units="eV">0.0</parameter>
+            </parameters>
+            <data_x type="energy" units="eV">0.0 1.0</data_x>
+            <data_y type="cross_section" units="m2">0.0 1.0e-22</data_y>
+          </process>
+        </processes>
+      </group>
+    </groups>
+  </database>
+</zcross>

test/data/lxcat-test-convert.yaml

@@ -0,0 +1,74 @@
+description: |-
+  This file is for testing purpose. We use constant Cp for electron with no Tmax.
+
+units: {length: cm, quantity: molec, activation-energy: K}
+
+phases:
+- name: isotropic-electron-energy-plasma
+  thermo: plasma
+  elements: [O, E]
+  species:
+  - species: [E, O2(Total-Ionization)+]
+  - nasa_gas.yaml/species: [O2, O2-]
+
+  kinetics: gas
+  reactions:
+  - reactions: all
+
+  transport: Ion
+  electron-energy-distribution:
+    type: isotropic
+    shape-factor: 2.0
+    mean-electron-energy: 1.0 eV
+    energy-levels: [0.0, 0.1, 1.0, 10.0]
+
+- name: discretized-electron-energy-plasma
+  thermo: plasma
+  elements: [O, E]
+  species:
+  - species: [E]
+  - nasa_gas.yaml/species: [O2, O2-]
+
+  kinetics: gas
+  reactions:
+  - reactions: all
+
+  transport: Ion
+  electron-energy-distribution:
+    type: discretized
+    energy-levels: [0.0, 0.1, 1.0, 10.0]
+    distribution: [0.0, 0.2, 0.7, 0.01]
+    normalize: False
+
+species:
+- name: E
+  composition: {E: 1}
+  thermo:
+    model: constant-cp
+    T0: 200 K
+    h0: -2.04 kJ/mol
+    s0: 12.679 J/mol/K
+    cp0: 20.786 J/mol/K
+
+- name: O2(Total-Ionization)+
+  composition: {O: 2, E: -1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [298.15, 1000.0, 6000.0]
+    data:
+    - [4.61017167, -6.35951952e-03, 1.42425624e-05, -1.20997923e-08, 3.70956878e-12,
+      1.39742229e+05, -0.201326874]
+    - [3.31675922, 1.11522244e-03, -3.83492556e-07, 5.72784687e-11, -2.77648381e-15,
+      1.39876823e+05, 5.44726476]
+    note: TPIS89
+
+reactions:
+- equation: E + O2 + O2 => O2- + O2
+  type: two-temperature-plasma
+  rate-constant: {A: 4.2e-27, b: -1.0, Ea-gas: 600, Ea-electron: 700}
+
+- equation: O2 + E => E + O2
+  type: electron-collision-plasma
+  energy-levels: [0.0, 1.0, 2.0, 3.0, 4.0, 5.0, 6.0, 7.0, 8.0, 9.0, 10.0]
+  cross-sections: [0.0, 5.97e-20, 6.45e-20, 6.74e-20, 6.93e-20, 7.2e-20,
+                  7.52e-20, 7.86e-20, 8.21e-20, 8.49e-20, 8.8e-20]

test/python/test_convert.py

@@ -5,12 +5,13 @@ from pathlib import Path
 import logging
 import io
 import pytest
+from pytest import approx
 
 from . import utilities
 from .utilities import allow_deprecated
 
 import cantera as ct
-from cantera import ck2yaml, cti2yaml, ctml2yaml, yaml2ck
+from cantera import ck2yaml, cti2yaml, ctml2yaml, yaml2ck, lxcat2yaml
 
 class ck2yamlTest(utilities.CanteraTest):
     def convert(self, inputFile, thermo=None, transport=None,
@@ -1395,3 +1396,81 @@ class ctml2yamlTest(utilities.CanteraTest):
             self.convert("duplicate-speciesData-ids")
         with self.assertWarnsRegex(UserWarning, "Duplicate 'reactionData' id"):
             self.convert("duplicate-reactionData-ids")
+
+class lxcat2yamlTest(utilities.CanteraTest):
+    def convert(self, inputFile=None, database=None, mechFile=None, phase=None,
+                insert=True, output=None):
+        if inputFile is not None:
+            inputFile = self.test_data_path / inputFile
+        if mechFile is not None:
+            mechFile = self.test_data_path / mechFile
+        if output is None:
+            output = Path(inputFile).stem  # strip '.xml'
+        # output to work dir
+        output = self.test_work_path / output
+
+        lxcat2yaml.convert(inputFile, database, mechFile, phase, insert, output)
+        return output
+
+    def test_mechanism_with_lxcat(self):
+        # get Solution from the mechanism file
+        phase = "isotropic-electron-energy-plasma"
+        mechFile = "lxcat-test-convert.yaml"
+        gas1 = ct.Solution(self.test_data_path / mechFile,
+                           phase=phase, transport_model=None)
+
+        # get a stand-alone collisions
+        standAloneFile = "stand-alone-lxcat.yaml"
+        self.convert(inputFile='lxcat-test-convert.xml', database="test",
+                     mechFile=mechFile, insert=False,
+                     output=standAloneFile)
+
+        # add collisions to the reaction list
+        rxn_list = ct.Reaction.list_from_file(self.test_work_path / standAloneFile,
+                                       gas1, section="collisions")
+        for R in rxn_list:
+            gas1.add_reaction(R)
+
+        # get Solution from the output file
+        output = "output-lxcat.yaml"
+        self.convert(inputFile="lxcat-test-convert.xml", database="test",
+                     mechFile=mechFile, insert=True,
+                     output=output)
+        gas2 = ct.Solution(self.test_work_path / output,
+                           phase=phase, transport_model=None)
+
+        # check number of reactions
+        assert gas1.n_reactions == gas2.n_reactions == 4
+        for i in range(1, gas1.n_reactions):
+            assert (gas1.reaction(i).rate.energy_levels
+                    == approx(gas2.reaction(i).rate.energy_levels))
+            assert (gas1.reaction(i).rate.cross_sections
+                    == approx(gas2.reaction(i).rate.cross_sections))
+
+    def test_stand_alone_lxcat(self):
+        outfile = "stand-alone-lxcat-without-mech.yaml"
+        self.convert(inputFile='lxcat-test-convert.xml',
+                     database="test", insert=False,
+                     output=outfile)
+
+        # get Solution from the mechanism file
+        phase = "isotropic-electron-energy-plasma"
+        mechFile = "lxcat-test-convert.yaml"
+        gas = ct.Solution(self.test_data_path / mechFile,
+                           phase=phase, transport_model=None)
+
+        # add collisions to the reaction list
+        rxn_list = ct.Reaction.list_from_file(self.test_work_path / outfile,
+                                              gas, section="collisions")
+
+        # verify the data
+        assert len(rxn_list) == 2
+        assert rxn_list[0].equation == "O2 + e => O2(Total-Ionization)+ + e + e"
+        assert rxn_list[0].reaction_type == "three-body-electron-collision-plasma"
+        assert rxn_list[0].rate.energy_levels == approx([15., 20.])
+        assert rxn_list[0].rate.cross_sections == approx([0.0, 5.5e-22])
+
+        assert rxn_list[1].equation == "O2 + e => O2-"
+        assert rxn_list[1].reaction_type == "electron-collision-plasma"
+        assert rxn_list[1].rate.energy_levels == approx([0.0, 1.0])
+        assert rxn_list[1].rate.cross_sections == approx([0.0, 1.0e-22])