Add missing array properties to SolutionArray and FlameBase

interfaces/cython/cantera/composite.py

@@ -463,7 +463,7 @@ class SolutionArray:
 
     _scalar = [
         # From ThermoPhase
-        'mean_molecular_weight', 'P', 'T', 'density', 'density_mass',
+        'mean_molecular_weight', 'P', 'T', 'Te', 'density', 'density_mass',
         'density_mole', 'v', 'volume_mass', 'volume_mole', 'u',
         'int_energy_mole', 'int_energy_mass', 'h', 'enthalpy_mole',
         'enthalpy_mass', 's', 'entropy_mole', 'entropy_mass', 'g', 'gibbs_mole',
@@ -484,18 +484,25 @@ class SolutionArray:
         'chemical_potentials', 'electrochemical_potentials', 'partial_molar_cp',
         'partial_molar_volumes', 'standard_enthalpies_RT',
         'standard_entropies_R', 'standard_int_energies_RT', 'standard_gibbs_RT',
-        'standard_cp_R',
+        'standard_cp_R', 'activities', 'activity_coefficients',
         # From Transport
         'mix_diff_coeffs', 'mix_diff_coeffs_mass', 'mix_diff_coeffs_mole',
-        'thermal_diff_coeffs'
+        'thermal_diff_coeffs', 'mobilities', 'species_viscosities',
     ]
 
     # From Kinetics (differs from Solution.n_species for Interface phases)
     _n_total_species = [
         'creation_rates', 'destruction_rates', 'net_production_rates',
+        'creation_rates_ddC', 'creation_rates_ddP', 'creation_rates_ddT',
+        'destruction_rates_ddC', 'destruction_rates_ddP', 'destruction_rates_ddT',
+        'net_production_rates_ddC', 'net_production_rates_ddP',
+        'net_production_rates_ddT'
     ]
 
-    _n_species2 = ['multi_diff_coeffs', 'binary_diff_coeffs']
+    _n_species2 = [
+        'multi_diff_coeffs', 'binary_diff_coeffs', 'creation_rates_ddX',
+        'destruction_rates_ddX', 'net_production_rates_ddX'
+    ]
 
     _n_reactions = [
         'forward_rates_of_progress', 'reverse_rates_of_progress',
@@ -504,6 +511,13 @@ class SolutionArray:
         'delta_enthalpy', 'delta_gibbs', 'delta_entropy',
         'delta_standard_enthalpy', 'delta_standard_gibbs',
         'delta_standard_entropy', 'heat_production_rates',
+        'forward_rate_constants_ddC', 'forward_rate_constants_ddP',
+        'forward_rate_constants_ddT', 'forward_rates_of_progress_ddC',
+        'forward_rates_of_progress_ddP', 'forward_rates_of_progress_ddT',
+        'net_rates_of_progress_ddC', 'net_rates_of_progress_ddP',
+        'net_rates_of_progress_ddT', 'reverse_rates_of_progress_ddC',
+        'reverse_rates_of_progress_ddP', 'reverse_rates_of_progress_ddP',
+        'reverse_rates_of_progress_ddT', 'third_body_concentrations',
     ]
     _call_scalar = ['elemental_mass_fraction', 'elemental_mole_fraction']
 
@@ -519,7 +533,8 @@ class SolutionArray:
         'kinetics_species_index', 'reaction', 'reactions', 'modify_reaction',
         'multiplier', 'set_multiplier', 'reaction_equations',
         'reactant_stoich_coeff', 'product_stoich_coeff',
-        'reactant_stoich_coeffs', 'product_stoich_coeffs',
+        'reactant_stoich_coeffs', 'product_stoich_coeffs', 'product_stoich_coeffs3',
+        'reactant_stoich_coeffs3', 'product_stoich_coeffs_reversible',
         # from Transport
         'transport_model',
     ]

interfaces/cython/cantera/onedim.py

@@ -711,7 +711,8 @@ def getter(self):
               'entropy_mass', 'g', 'gibbs_mole', 'gibbs_mass', 'cv',
               'cv_mole', 'cv_mass', 'cp', 'cp_mole', 'cp_mass',
               'isothermal_compressibility', 'thermal_expansion_coeff',
-              'viscosity', 'thermal_conductivity', 'heat_release_rate']:
+              'viscosity', 'thermal_conductivity', 'heat_release_rate',
+              'mean_molecular_weight']:
     setattr(FlameBase, _attr, _array_property(_attr))
 FlameBase.volume = _array_property('v') # avoid confusion with velocity gradient 'V'
 FlameBase.int_energy = _array_property('u') # avoid collision with velocity 'u'
@@ -723,8 +724,13 @@ def getter(self):
               'partial_molar_volumes', 'standard_enthalpies_RT',
               'standard_entropies_R', 'standard_int_energies_RT',
               'standard_gibbs_RT', 'standard_cp_R', 'creation_rates',
-              'destruction_rates', 'net_production_rates', 'mix_diff_coeffs',
-              'mix_diff_coeffs_mass', 'mix_diff_coeffs_mole', 'thermal_diff_coeffs']:
+              'destruction_rates', 'net_production_rates', 'creation_rates_ddC',
+              'creation_rates_ddP', 'creation_rates_ddT', 'destruction_rates_ddC',
+              'destruction_rates_ddP', 'destruction_rates_ddT',
+              'net_production_rates_ddC', 'net_production_rates_ddP',
+              'net_production_rates_ddT', 'mix_diff_coeffs', 'mix_diff_coeffs_mass',
+              'mix_diff_coeffs_mole', 'thermal_diff_coeffs', 'activities',
+              'activity_coefficients', 'mobilities', 'species_viscosities']:
     setattr(FlameBase, _attr, _array_property(_attr, 'n_species'))
 
 # Remove misleading examples and references to setters that don't exist
@@ -738,7 +744,14 @@ def getter(self):
               'equilibrium_constants', 'forward_rate_constants', 'reverse_rate_constants',
               'delta_enthalpy', 'delta_gibbs', 'delta_entropy',
               'delta_standard_enthalpy', 'delta_standard_gibbs',
-              'delta_standard_entropy', 'heat_production_rates']:
+              'delta_standard_entropy', 'heat_production_rates',
+              'third_body_concentrations', 'forward_rate_constants_ddC',
+              'forward_rate_constants_ddP', 'forward_rate_constants_ddT',
+              'forward_rates_of_progress_ddC', 'forward_rates_of_progress_ddP',
+              'forward_rates_of_progress_ddT', 'net_rates_of_progress_ddC',
+              'net_rates_of_progress_ddP', 'net_rates_of_progress_ddT',
+              'reverse_rates_of_progress_ddC', 'reverse_rates_of_progress_ddP',
+              'reverse_rates_of_progress_ddT']:
     setattr(FlameBase, _attr, _array_property(_attr, 'n_reactions'))
 
 
@@ -1436,6 +1449,18 @@ def mixture_fraction(self, m):
             vals[i] = self.gas.mixture_fraction(Yf, Yo, 'mass', m)
         return vals
 
+    @property
+    def equivalence_ratio(self):
+        Yf = [self.solution(k, 0) for k in self.gas.species_names]
+        Yo = [self.solution(k, self.flame.n_points-1) for k in self.gas.species_names]
+
+        vals = np.empty(self.flame.n_points)
+        for i in range(self.flame.n_points):
+            self.set_gas_state(i)
+            vals[i] = self.gas.equivalence_ratio(Yf, Yo, "mass")
+        return vals
+
+
 class ImpingingJet(FlameBase):
     """An axisymmetric flow impinging on a surface at normal incidence."""
     __slots__ = ('inlet', 'flame', 'surface')

interfaces/cython/cantera/test/test_convert.py

@@ -31,7 +31,7 @@ def convert(self, inputFile, thermo=None, transport=None,
             output.unlink()
         ck2yaml.convert_mech(inputFile, thermo_file=thermo,
             transport_file=transport, surface_file=surface, out_name=output,
-            extra_file=extra, **kwargs)
+            extra_file=extra, quiet=True, **kwargs)
         return output
 
     def checkConversion(self, refFile, testFile):

interfaces/cython/cantera/test/test_onedim.py

@@ -580,15 +580,35 @@ def test_save_restore_yaml(self):
 
     def test_array_properties(self):
         self.create_sim(ct.one_atm, 300, 'H2:1.1, O2:1, AR:5')
-
-        for attr in ct.FlameBase.__dict__:
-            if isinstance(ct.FlameBase.__dict__[attr], property):
-                if attr in ['u', 'V']:
-                    msg = "Replaced by property"
-                    with self.assertWarnsRegex(DeprecationWarning, msg):
-                        getattr(self.sim, attr)
-                else:
-                    getattr(self.sim, attr)
+        grid_shape = self.sim.grid.shape
+
+        skip = {
+            # Skipped because they are constant, irrelevant, or otherwise not desired
+            "P", "Te", "atomic_weights", "charges", "electric_potential", "max_temp",
+            "min_temp", "molecular_weights", "product_stoich_coeffs",
+            "product_stoich_coeffs3", "product_stoich_coeffs_reversible",
+            "reactant_stoich_coeffs", "reactant_stoich_coeffs3", "reference_pressure",
+            "state", "u", "v",
+            # Skipped because they are 2D (conversion not implemented)
+            "binary_diff_coeffs", "creation_rates_ddX", "destruction_rates_ddX",
+            "forward_rates_of_progress_ddX", "net_production_rates_ddX",
+            "net_rates_of_progress_ddX", "reverse_rates_of_progress_ddX"
+        }
+
+        for attr in dir(self.gas):
+            if attr.startswith("_") or attr in skip:
+                continue
+
+            try:
+                soln_value = getattr(self.gas, attr)
+            except (ct.CanteraError, ct.ThermoModelMethodError):
+                continue
+
+            if not isinstance(soln_value, (float, np.ndarray)):
+                continue
+
+            flame_value = getattr(self.sim, attr)
+            assert flame_value.shape == np.asarray(soln_value).shape + grid_shape
 
     @utilities.slow_test
     def test_save_restore_add_species_yaml(self):
@@ -999,6 +1019,12 @@ def test_mixture_fraction(self):
         self.assertTrue(all(Z >= 0))
         self.assertTrue(all(Z <= 1.0))
 
+    def test_equivalence_ratio(self):
+        self.create_sim(p=ct.one_atm)
+        phi = self.sim.equivalence_ratio
+        assert phi[0] == np.inf
+        assert np.isclose(phi[-1], 0.0)
+
 class TestCounterflowPremixedFlame(utilities.CanteraTest):
     # Note: to re-create the reference file:
     # (1) set PYTHONPATH to build/python.

interfaces/cython/cantera/test/test_thermo.py

@@ -1891,6 +1891,33 @@ def test_properties_ndim(self):
             self.assertArrayNear(self.gas.reverse_rates_of_progress, ropr[i,j,k])
             self.assertArrayNear(self.gas.mix_diff_coeffs, Dkm[i,j,k])
 
+    def test_array_properties_exist(self):
+        grid_shape = (7, 3)
+        states = ct.SolutionArray(self.gas, grid_shape)
+
+        skip = {
+            # Skipped because they are complicated (conversion not implemented)
+            "forward_rates_of_progress_ddX", "net_rates_of_progress_ddX",
+            "reverse_rates_of_progress_ddX", "state"
+        }
+        skip.update(ct.SolutionArray._passthrough)
+
+        for attr in dir(self.gas):
+            if attr.startswith("_") or attr in skip:
+                continue
+
+            try:
+                soln_value = getattr(self.gas, attr)
+            except (ct.CanteraError, ct.ThermoModelMethodError):
+                continue
+
+            if not isinstance(soln_value, (float, np.ndarray)):
+                continue
+
+            assert hasattr(states, attr), attr
+            array_value = getattr(states, attr)
+            assert array_value.shape == grid_shape + np.asarray(soln_value).shape, attr
+
     def test_slicing_onedim(self):
         states = ct.SolutionArray(self.gas, 5)
         states.TPX = np.linspace(500, 1000, 5), 2e5, 'H2:0.5, O2:0.4'