Add ammonia rule

CederGroupHub · Nov 1, 2019 · 3c43cc1 · 3c43cc1
1 parent f7af61e
commit 3c43cc1
Show file tree

Hide file tree

Showing 2 changed files with 22 additions and 1 deletion.
diff --git a/reaction_completer/material.py b/reaction_completer/material.py
@@ -201,7 +201,14 @@ def is_hco(self):
 
     @property
     def has_water(self):
-        return self._component_search_helper(self._COMP_WATER)
+        has_combined_water = self._component_search_helper(self._COMP_WATER)
+
+        has_hydrogen = False
+        for comp in self.material_composition:
+            if 'H' in comp['elements']:
+                has_hydrogen = True
+
+        return has_combined_water or has_hydrogen
 
     _COMP_ACETATE = {'C': 2, 'H': 3, 'O': 2}
     _COMP_ACETATE_CHARGED = {'C': 2, 'H': 3, 'O': 2, 'e-': 1}

diff --git a/reaction_completer/test/test_completer.py b/reaction_completer/test/test_completer.py
@@ -43,6 +43,20 @@ def test_hydroxide(self):
             '1 LiFeO2-Li2MnO3 + 22 H2O + 5 [NO3-]'
         ])
 
+    def test_ammonia(self):
+        reactions = self.balance_equation([
+            ('Li(COOCH3)', 'Li(COOCH3)', 'Li+C:2+O:2+H:3'),
+            ('Mn(COOCH3)2·H2O', 'Mn(COOCH3)2·H2O', 'Mn+C:4+O:4+H:6;H:2+O'),
+            ('NH4H2PO4', 'NH4H2PO4', 'N:1+H:6+P+O:4')
+        ], [
+            ('LiMnPO4', 'LiMnPO4', 'Li+Mn+P+O:4')
+        ])
+
+        self.assertReactionsEqual(reactions, [
+            '1 Li(COOCH3) + 1 Mn(COOCH3)2·H2O + 1 NH4H2PO4 + 3 [OH-] == '
+            '1 LiMnPO4 + 4 H2O + 1 NH3 + 3 [CH3COO-]'
+        ])
+
 
 class TestSimple(TestReaction):
     def test_carbonate(self):