fix bugs introduced in PR enhancement

chemicals/data_reader.py

@@ -237,21 +237,20 @@ def list_available_methods_from_df(df, index, keys_by_method):
 
 DATABASE_CONSTANTS_CACHE = {}
 def cached_constant_lookup(CASi, prop):
-    if CONSTANTS_CURSOR is None:
-        init_constants_db()
-    prop_idx = CONSTANT_DATABASE_NAME_TO_IDX[prop]
+    if CONSTANTS_CURSOR is None: init_constants_db()
     if CASi in DATABASE_CONSTANTS_CACHE:
-        return DATABASE_CONSTANTS_CACHE[CASi][prop_idx], True
-
-    # Fetch and store the whole row
-    CONSTANTS_CURSOR.execute("SELECT * FROM constants WHERE `index`=?", (str(CASi),))
-    result = CONSTANTS_CURSOR.fetchone()
-    DATABASE_CONSTANTS_CACHE[CASi] = result
-    if result is not None:
+        result = DATABASE_CONSTANTS_CACHE[CASi]
+    else:
+        # Fetch and store the whole row
+        CONSTANTS_CURSOR.execute("SELECT * FROM constants WHERE `index`=?", (str(CASi),))
+        result = CONSTANTS_CURSOR.fetchone()
+        DATABASE_CONSTANTS_CACHE[CASi] = result
+    if result is None:
+        # Result the value, and whether the compound was in the index
+        return result, False
+    else:
+        prop_idx = CONSTANT_DATABASE_NAME_TO_IDX[prop]
         return result[prop_idx], True
-
-    # Result the value, and whether the compound was in the index
-    return result, False
 
 def init_constants_db():
     global CONSTANTS_CURSOR
@@ -271,8 +270,7 @@ def database_constant_lookup(CASi, prop):
         raise e from None
     except Exception:
         # Prevent database lookup after first failure considering it should work everytime.
-        # This fails on Yoel's machine due to "OperationalError: no such table: constants".
-        # It might possibly fail for other users every time (and maybe for other reasons).
+        # It will possibly fail for users every time if database has not been created.
         global USE_CONSTANTS_DATABASE
         USE_CONSTANTS_DATABASE = False
         return None, False

chemicals/molecular_geometry.py

@@ -259,7 +259,7 @@ def linear(CASRN, method=None):
     '''
     if dr.USE_CONSTANTS_DATABASE and method is None:
         val, found = database_constant_lookup(CASRN, 'linear')
-        if found: return bool(found)
+        if found: return bool(val)
     if not _RG_data_loaded: _load_RG_data()
     if method:
         value = retrieve_from_df_dict(linear_sources, CASRN, 'linear', method)

chemicals/reaction.py

@@ -526,7 +526,7 @@ def S0s(CASRN, method=None):
        NIST WebBook, NIST, http://doi.org/10.18434/T4M88Q
     '''
     if dr.USE_CONSTANTS_DATABASE and method is None:
-        val, found = database_constant_lookup(CASRN, 'S02')
+        val, found = database_constant_lookup(CASRN, 'S0s')
         if found: return val
     if not _reaction_data_loaded: _load_reaction_data()
     if method:

chemicals/refractivity.py

@@ -180,8 +180,8 @@ def RI(CASRN, method=None):
     .. [2] Wikidata. Wikidata. Accessed via API. https://www.wikidata.org/
     '''
     if dr.USE_CONSTANTS_DATABASE and method is None:
-        RI, found = database_constant_lookup(CASRN, 'dipole_moment')
-        RIT, _ = database_constant_lookup(CASRN, 'dipole_moment')
+        RI, found = database_constant_lookup(CASRN, 'RI')
+        RIT, _ = database_constant_lookup(CASRN, 'RIT')
         if found: return (RI, RIT)
     if not _RI_data_loaded: _load_RI_data()
     key = ('RI', 'RIT')