update to Phase, Phases and System to get name inchikey mapping.

This is required groundwork to solve Issue #12.

phasecalculator/classes/phase.py

@@ -203,3 +203,17 @@ class Phase(object):
 
         """
         return [molecule.ssip_file_loc for molecule in self.molecule_list]
+    
+    def get_name_inchikey_map(self):
+        """Get the name inchikey mapping for all molecules in the phases.
+
+        Returns
+        -------
+        name_inchikey_map : dict
+            name: inchikey pairings for molecules.
+
+        """
+        name_inchikey_map = {}
+        for molecule in self.molecule_list:
+            name_inchikey_map[molecule.name] = molecule.inchikey
+        return name_inchikey_map

phasecalculator/classes/phases.py

@@ -181,3 +181,17 @@ class Phases(object):
         for phase in self.phase_list:
             ssip_file_locations.extend(phase.get_ssip_file_locations())
         return set(ssip_file_locations)
+    
+    def get_name_inchikey_map(self):
+        """Get the name inchikey mapping for all molecules in the phases.
+
+        Returns
+        -------
+        name_inchikey_map : dict
+            name: inchikey pairings for molecules.
+
+        """
+        name_inchikey_map = {}
+        for phase in self.phase_list:
+            name_inchikey_map.update(phase.get_name_inchikey_map())
+        return name_inchikey_map
\ No newline at end of file

phasecalculator/classes/system.py

@@ -268,6 +268,17 @@ class System(object):
 
         """
         return self.phases.get_ssip_file_locations()
+    
+    def get_name_inchikey_map(self):
+        """Get the name inchikey mapping for all molecules in the phases.
+
+        Returns
+        -------
+        name_inchikey_map : dict
+            name: inchikey pairings for molecules.
+
+        """
+        return self.phases.get_name_inchikey_map()
 
     def calc_fgip(self):
         """Boolean indicating whether to Calculate FGIP information for Phases.

phasecalculator/test/classestest/phasestest.py

@@ -145,3 +145,14 @@ class PhasesTestCase(unittest.TestCase):
         expected_set = {self.molecule.ssip_file_loc}
         actual_set = self.phases.get_ssip_file_locations()
         self.assertSetEqual(expected_set, actual_set)
+    def test_get_name_inchikey_map(self):
+        """Test expected name: inchikey mapping is returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_dict = {'water': 'XLYOFNOQVPJJNP-UHFFFAOYSA-N'}
+        actual_dict = self.phases.get_name_inchikey_map()
+        self.assertDictEqual(expected_dict, actual_dict)

phasecalculator/test/classestest/phasetest.py

@@ -138,3 +138,14 @@ class PhaseTestCase(unittest.TestCase):
         expected_list = [self.molecule.ssip_file_loc]
         actual_list = self.phase.get_ssip_file_locations()
         self.assertListEqual(expected_list, actual_list)
+    def test_get_name_inchikey_map(self):
+        """Test expected name: inchikey mapping is returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_dict = {'water': 'XLYOFNOQVPJJNP-UHFFFAOYSA-N'}
+        actual_dict = self.phase.get_name_inchikey_map()
+        self.assertDictEqual(expected_dict, actual_dict)
\ No newline at end of file

phasecalculator/test/classestest/systemtest.py

@@ -222,6 +222,18 @@ 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_get_name_inchikey_map(self):
+        """Test expected name: inchikey mapping is returned.
+
+        Returns
+        -------
+        None.
+
+        """
+        expected_dict = {'water': 'XLYOFNOQVPJJNP-UHFFFAOYSA-N'}
+        actual_dict = self.system.get_name_inchikey_map()
+        self.assertDictEqual(expected_dict, actual_dict)
 
     def test_calc_fgip(self):
         """Test expected bool returned.