Get Lithium or light elements transitions

.gitignore

@@ -97,6 +97,15 @@ docs/_build/
 # PyBuilder
 target/
 
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
 #####=== Jython ===#####
 
 *.pyc

pyxray/base.py

@@ -241,7 +241,7 @@ def print_element_xray_transitions(self, element, file=sys.stdout, tabulate_kwar
 
         :arg file: file for output, default to standard out
         """
-        header = ['IUPAC', 'Siegbahn', 'Energy (eV)', 'Probability']
+        header = ['IUPAC', 'Siegbahn', 'Energy (eV)', 'Probability', 'Relative weight']
 
         rows = []
         for xray_transition in self.element_xray_transitions(element):
@@ -265,7 +265,12 @@ def print_element_xray_transitions(self, element, file=sys.stdout, tabulate_kwar
             except:
                 probability = ''
 
-            rows.append([iupac, siegbahn, energy_eV, probability])
+            try:
+                relative_weight = self.xray_transition_relative_weight(element, xray_transition)
+            except:
+                relative_weight = ''
+
+            rows.append([iupac, siegbahn, energy_eV, probability, relative_weight])
 
         rows.sort(key=operator.itemgetter(2))
 

pyxray/sql/data.py

@@ -367,9 +367,39 @@ def element_xray_transitions(self, element, xray_transition=None, reference=None
             self._update_xray_transition(builder, table_probability, xray_transition, search=True)
 
         transitions = []
-        for src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n in self._execute_many(builder):
-            transition = descriptor.XrayTransition(src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n)
-            transitions.append(transition)
+        try:
+            for src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n in self._execute_many(builder):
+                transition = descriptor.XrayTransition(src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n)
+                transitions.append(transition)
+        except NotFound:
+            logger.info("No transition found for {}".format(element))
+
+        if len(transitions) == 0:
+            table_relative_weight = self.require_table(property.XrayTransitionRelativeWeight)
+            builder = StatementBuilder()
+            builder.add_column(table_xray.c['source_principal_quantum_number'])
+            builder.add_column(table_xray.c['source_azimuthal_quantum_number'])
+            builder.add_column(table_xray.c['source_total_angular_momentum_nominator'])
+            builder.add_column(table_xray.c['destination_principal_quantum_number'])
+            builder.add_column(table_xray.c['destination_azimuthal_quantum_number'])
+            builder.add_column(table_xray.c['destination_total_angular_momentum_nominator'])
+            builder.add_join(table_relative_weight, table_xray, table_relative_weight.c['xray_transition_id'] == table_xray.c['id'])
+            builder.add_clause(table_relative_weight.c['value'] > 0.0)
+            self._update_element(builder, table_relative_weight, element)
+            self._update_reference(builder, table_relative_weight, reference)
+            if xray_transition is not None:
+                self._update_xray_transition(builder, table_relative_weight, xray_transition, search=True)
+
+            transitions = []
+            try:
+                for src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n in self._execute_many(builder):
+                    transition = descriptor.XrayTransition(src_n, src_l, src_j_n, dst_n, dst_l, dst_j_n)
+                    transitions.append(transition)
+            except NotFound:
+                logger.info("No transition found for {}".format(element))
+
+        if len(transitions) == 0:
+            raise NotFound
 
         return tuple(transitions)
 

tests/sql/test_data.py

@@ -13,6 +13,7 @@
 # Local modules.
 import pyxray.descriptor as descriptor
 from pyxray.sql.data import SqlDatabase, NotFound
+import pyxray.data
 
 # Globals and constants variables.
 K = descriptor.AtomicSubshell(1, 0, 1)
@@ -23,6 +24,10 @@
 def database(builder):
     return SqlDatabase(builder.engine)
 
+@pytest.fixture
+def database_real(tmp_path):
+    return pyxray.data.database
+
 def test_add_preferred_reference(database):
     database.clear_preferred_references()
     database.add_preferred_reference('lee1966')
@@ -131,6 +136,17 @@ def test_element_xray_transitions_with_xray_transition(database, xray_transition
     transitions = database.element_xray_transitions(118, xray_transition)
     assert len(transitions) == expected
 
+@pytest.mark.parametrize('element, expected', [
+    (13, 14),
+    (6, 2),
+    (5, 3),
+    (4, 3),
+    (3, 2),
+])
+def test_element_xray_transitions(database_real, element, expected):
+    transitions = database_real.element_xray_transitions(element)
+    assert len(transitions) == expected
+
 @pytest.mark.parametrize('element,reference', [(118, 'unknown'), (1, None)])
 def test_element_xray_transitions_notfound(database, element, reference):
     with pytest.raises(NotFound):