handle uncertainties in properties

CHANGELOG.md

@@ -8,6 +8,7 @@ and this project adheres to [Semantic Versioning](http://semver.org/).
 ### Added
 
 ### Fixed
+- Fixed ability to handle ChemKED files with uncertainty for various properties.
 
 ### Changed
 

pyteck/_version.py

@@ -1,4 +1,4 @@
-__version_info__ = (0, 2, 3, '')
+__version_info__ = (0, 2, 4, 'a1')
 __version__ = '.'.join(map(str, __version_info__[:3]))
 if len(__version_info__) == 4:
     __version__ += __version_info__[-1]

pyteck/eval_model.py

@@ -174,9 +174,15 @@ def get_changing_variable(cases):
         changing_var = 'temperature'
 
     if changing_var == 'temperature':
-        variable = [case.temperature.magnitude for case in cases]
+        variable = [case.temperature.value.magnitude if hasattr(case.temperature, 'value')
+                    else case.temperature.magnitude
+                    for case in cases
+                    ]
     elif changing_var == 'pressure':
-        variable = [case.pressure.magnitude for case in cases]
+        variable = [case.pressure.magnitude if hasattr(case.pressure, 'value')
+                    else case.pressure.magnitude
+                    for case in cases
+                    ]
     return variable
 
 
@@ -266,7 +272,9 @@ def evaluate_model(model_name, spec_keys_file, dataset_file,
         #############################################
         # Determine standard deviation of the dataset
         #############################################
-        ign_delay = [case.ignition_delay.to('second').magnitude
+        ign_delay = [case.ignition_delay.to('second').value.magnitude
+                     if hasattr(case.ignition_delay, 'value')
+                     else case.ignition_delay.to('second').magnitude
                      for case in properties.datapoints
                      ]
 

pyteck/simulation.py

@@ -217,16 +217,25 @@ def setup_case(self, model_file, species_key, path=''):
         self.gas = ct.Solution(model_file)
 
         # Convert ignition delay to seconds
-        self.properties.ignition_delay.ito('second')
+        if hasattr(self.properties.ignition_delay, 'value'):
+            self.properties.ignition_delay = self.properties.ignition_delay.to('second').value
+        else:
+            self.properties.ignition_delay.ito('second')
 
         # Set end time of simulation to 100 times the experimental ignition delay
         self.time_end = 100. * self.properties.ignition_delay.magnitude
 
         # Initial temperature needed in Kelvin for Cantera
-        self.properties.temperature.ito('kelvin')
+        if hasattr(self.properties.temperature, 'value'):
+            self.properties.temperature = self.properties.temperature.to('kelvin').value
+        else:
+            self.properties.temperature.ito('kelvin')
 
         # Initial pressure needed in Pa for Cantera
-        self.properties.pressure.ito('pascal')
+        if hasattr(self.properties.pressure, 'value'):
+            self.properties.pressure = self.properties.pressure.to('pascal').value
+        else:
+            self.properties.pressure.ito('pascal')
 
         # convert reactant names to those needed for model
         reactants = [species_key[spec['species-name']] + ':' + str(spec['amount'].magnitude)
@@ -262,7 +271,10 @@ def setup_case(self, model_file, species_key, path=''):
             # Shock tube modeled by constant UV with isentropic compression
 
             # Need to convert pressure rise units to seconds
-            self.properties.pressure_rise.ito('1 / second')
+            if hasattr(self.properties.pressure_rise, 'value'):
+                self.properties.pressure_rise = self.properties.pressure_rise.to('1 / second').value
+            else:
+                self.properties.pressure_rise.ito('1 / second')
 
             self.wall = ct.Wall(self.reac, env, A=1.0,
                                 velocity=PressureRiseProfile(