update class methods and addition of new ones to make calculations easier.

phasecalculator/classes/phases.py

@@ -107,6 +107,22 @@ class Phases(object):
             else:
                 phase_dict[phase.temperature] = [phase]
         return phase_dict
+    def get_phase_molefractions_by_temperature(self):
+        """Get molefraction dictionaries for all phases in collection grouped by temperature.
+
+        Returns
+        -------
+        phase_dict : dict
+            Temperature: list of phase molefraction data pairs.
+
+        """
+        phase_dict = {}
+        for phase in self.phase_list:
+            if phase.temperature in phase_dict.keys():
+                phase_dict[phase.temperature].append(phase.get_molefractions_by_molecule())
+            else:
+                phase_dict[phase.temperature] = [phase.get_molefractions_by_molecule()]
+        return phase_dict
     def get_molefractions_by_molecule_list(self):
         """List of molefraction dictionaries for all phases in collection.
 

phasecalculator/classes/system.py

@@ -163,7 +163,17 @@ class System(object):
             Temperature: list of Phase objects pairs.
 
         """
-        return self.phases.get_phase_compositions_by_temperature()
+        return self.phases.get_phase_molefractions_by_temperature()
+    def get_molefractions_by_molecule_list(self):
+        """List of molefraction dictionaries for all phases in collection.
+
+        Returns
+        -------
+        mole_fraction_dict_list : list of dict
+            list of phase molefraction data.
+
+        """
+        return self.phases.get_molefractions_by_molecule_list()
     def get_ssip_file_locations(self):
         """Get the SSIP file locations for all molecules in any phase.
 
@@ -173,4 +183,34 @@ class System(object):
             Set of unique SSIP file locations.
 
         """
-        return self.phases.get_ssip_file_locations()
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+        return self.phases.get_ssip_file_locations()
+    def calc_fgip(self):
+        """Boolean indicating whether to Calculate FGIP information for Phases.
+
+        Returns
+        -------
+        bool
+            calc FGIP.
+
+        """
+        return self.output_information.fgip_output
+    def calc_similarity(self):
+        """Boolean indicating whether to calculate similarity information for Phases.
+
+        Returns
+        -------
+        bool
+            calc Similarity.
+
+        """
+        return self.output_information.similarity_output
+    def calc_vle(self):
+        """Boolean indicating whether to calculate VLE information for Phases.
+
+        Returns
+        -------
+        bool
+            calc VLE.
+
+        """
+        return self.output_information.vle_output

phasecalculator/test/classestest/phasestest.py

@@ -96,6 +96,17 @@ class PhasesTestCase(unittest.TestCase):
         expected_dict = {self.temperature: [self.phase]}
         actual_dict = self.phases.get_phase_compositions_by_temperature()
         self.assertDictEqual(expected_dict, actual_dict)
+    def test_get_phase_molefractions_by_temperature(self):
+        """Test expected dictionary produced.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_dict = {self.temperature: [{"water":1.0}]}
+        actual_dict = self.phases.get_phase_molefractions_by_temperature()
+        self.assertDictEqual(expected_dict, actual_dict)
     def test_get_molefractions_by_molecule_list(self):
         """Test expected list is produced.
 

phasecalculator/test/classestest/systemtest.py

@@ -160,9 +160,20 @@ class SystemTestCase(unittest.TestCase):
         None.
 
         """
-        expected_dict = {self.temperature: [self.phase]}
+        expected_dict = {self.temperature: [{"water":1.0}]}
         actual_dict = self.system.get_phase_compositions_by_temperature()
         self.assertDictEqual(expected_dict, actual_dict)
+    def test_get_molefractions_by_molecule_list(self):
+        """Test
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_list = [{"water":1.0}]
+        actual_list = self.system.get_molefractions_by_molecule_list()
+        self.assertListEqual(expected_list, actual_list)
     def test_sys_get_ssip_file_locations(self):
         """Test expected set of file locations is returned.
 
@@ -174,3 +185,30 @@ class SystemTestCase(unittest.TestCase):
         expected_set = {self.molecule.ssip_file_loc}
         actual_set = self.system.get_ssip_file_locations()
         self.assertSetEqual(expected_set, actual_set)
+    def test_calc_fgip(self):
+        """Test expected bool returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        self.assertTrue(self.system.calc_fgip())
+    def test_similarity(self):
+        """Test expected bool returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        self.assertTrue(self.system.calc_similarity())
+    def test_vle(self):
+        """Test expected bool returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        self.assertTrue(self.system.calc_vle())
\ No newline at end of file