ENH #75 get all reflection details

hkl/diffract.py

@@ -131,10 +131,14 @@ class (using `calc_kw`) to instantiate a new one.
                   doc='Sample lattice')
     lattice_reciprocal = Cpt(AttributeSignal, attr='calc.sample.reciprocal',
                              doc='Reciprocal lattice')
+
     U = Cpt(AttributeSignal, attr='calc.sample.U', doc='U matrix')
     UB = Cpt(AttributeSignal, attr='calc.sample.UB', doc='UB matrix')
     reflections = Cpt(ArrayAttributeSignal, attr='calc.sample.reflections',
                       doc='Reflections')
+    reflections_details = Cpt(AttributeSignal,
+        attr='calc.sample.reflections_details',
+        doc='Details of reflections')
     ux = Cpt(AttributeSignal, attr='calc.sample.ux.value',
              doc='ux portion of the U matrix')
     uy = Cpt(AttributeSignal, attr='calc.sample.uy.value',
@@ -170,7 +174,7 @@ def __init__(self, prefix, calc_kw=None, decision_fcn=None,
             )
 
         if configuration_attrs is None:
-            configuration_attrs = ["UB", "energy"]
+            configuration_attrs = ["UB", "energy", "reflections_details"]
 
         if decision_fcn is None:
             # the default decision function is to just grab solution #1:

hkl/sample.py

@@ -385,3 +385,28 @@ def __str__(self):
         info.append('reflection_theoretical_angles={!r}'.format(self.reflection_theoretical_angles))
         return '{}({})'.format(self.__class__.__name__,
                                ', '.join(info))
+
+    def _get_reflection_dict(self, refl):
+        """Return dictionary with detailds for the reflection."""
+        h, k, l = refl.hkl_get()
+        flag = refl.flag_get()
+        geom = refl.geometry_get()
+        wavelength = geom.wavelength_get(1)
+        pos = {
+            k: v
+            for k, v in zip(geom.axis_names_get(), geom.axis_values_get(1))
+        }
+        return dict(
+            reflection=dict(h=h, k=k, l=l),
+            flag=flag,
+            wavelength=wavelength,
+            position=pos
+        )
+
+    @property
+    def reflections_details(self):
+        """Return a list with details of all reflections."""
+        return [
+            self._get_reflection_dict(r)
+            for r in self._sample.reflections_get()
+        ]