add MBSampledReactor write input file test

Author: sevyharris

rmgpy/rmg/input.py

@@ -1824,6 +1824,15 @@ def format_initial_mole_fractions(system):
                     continue
                 f.write('        "{0!s}": ({1:g},"{2!s}"),\n'.format(spcs, conc, 'mol/m^3'))
             f.write('    },\n')
+        elif isinstance(system, MBSampledReactor):
+            f.write('mbsampledReactor(\n')
+            f.write('    temperature = ' + format_temperature(system) + '\n')
+            f.write('    pressure = ' + format_pressure(system) + '\n')
+            f.write('    initialMoleFractions={\n')
+            f.write(format_initial_mole_fractions(system))
+            f.write('    },\n')
+            f.write('    mbsamplingRate = ' + str(system.k_sampling.value_si) + ',\n')
+            f.write('    constantSpecies = ' + str([x.label for x in system.constantSpeciesList]) + ',\n')
         else:
             f.write('simpleReactor(\n')
             f.write('    temperature = ' + format_temperature(system) + '\n')

rmgpy/rmg/main.py

@@ -804,8 +804,8 @@ def execute(self, initialize=True, **kwargs):
         self.done = False
 
         # determine min and max values for T and P (don't determine P values for liquid reactors)
-        self.Tmin = min([x.Trange[0].value_si if x.Trange else x.T.value_si for x in self.reaction_systems])
-        self.Tmax = max([x.Trange[1].value_si if x.Trange else x.T.value_si for x in self.reaction_systems])
+        self.Tmin = min([x.Trange[0].value_si if hasattr(x, "Trange") and x.Trange else x.T.value_si for x in self.reaction_systems])
+        self.Tmax = max([x.Trange[1].value_si if hasattr(x, "Trange") and x.Trange else x.T.value_si for x in self.reaction_systems])
         try:
             self.Pmin = min([x.Prange[0].value_si if hasattr(x, "Prange") and x.Prange else x.P.value_si for x in self.reaction_systems])
             self.Pmax = max([x.Prange[1].value_si if hasattr(x, "Prange") and x.Prange else x.P.value_si for x in self.reaction_systems])

test/rmgpy/rmg/inputTest.py

@@ -933,3 +933,45 @@ def test_write_constantTVLiquidReactor_and_run(self):
 
         # clean up
         shutil.rmtree(new_run_dir)
+
+    def test_MBSampledReactor_write(self):
+        """
+        Test that we can write MB sampled reactor input file and read it back in with the same values.
+        Note that the MBSampledReactor is not intended to be used with a standard RMG job, so there's no point in running it as a test
+        """
+
+        mbsampled_input_file = '../../../rmgpy/tools/data/sim/mbSampled/input.py'
+        mbsampled_output_file = 'temp_mbsampled_input.py'
+
+        rmg = RMG()
+        inp.read_input_file(mbsampled_input_file, rmg)
+
+        # read a bunch of values in from input file to check they are the same after writing
+        T = rmg.reaction_systems[0].T.value_si
+        P = rmg.reaction_systems[0].P.value_si
+        sampling_rate = rmg.reaction_systems[0].k_sampling.value_si
+
+        initialMoleFractions = {k.label: v for k, v in rmg.reaction_systems[0].initial_mole_fractions.items()}
+
+        for term in rmg.reaction_systems[0].termination:
+            if hasattr(term, 'time'):
+                termination_time = term.time.value_si
+
+        inp.save_input_file(mbsampled_output_file, rmg)
+        # read it back in and confirm all the values match
+        rmg1 = RMG()
+        inp.read_input_file(mbsampled_output_file, rmg1)
+        assert rmg1.reaction_systems[0].T.value_si == T
+        assert rmg1.reaction_systems[0].P.value_si == P
+        assert rmg1.reaction_systems[0].k_sampling.value_si == sampling_rate
+
+        new_initialMoleFractions = {k.label: v for k, v in rmg1.reaction_systems[0].initial_mole_fractions.items()}
+        assert pytest.approx(new_initialMoleFractions, rel=1e-4) == initialMoleFractions
+
+        for term in rmg1.reaction_systems[0].termination:
+            if hasattr(term, 'time'):
+                assert term.time.value_si == termination_time
+
+        # clean up
+        import os
+        os.remove(mbsampled_output_file)