Small method tweaks

moldesign/_tests/test_gaussian_math.py

@@ -177,7 +177,7 @@ def _assert_numerical_analytical_overlaps_match(g1, g2):
     with np.errstate(under='ignore'):
         prodvals = g1(allpoints) * g2(allpoints)
     numsum = prodvals.sum() * grid.dx * grid.dy * grid.dz
-    helpers.assert_almost_equal(numsum, olap, decimal=5)
+    helpers.assert_almost_equal(numsum, olap, decimal=4)
 
 
 @pytest.mark.parametrize('withunits', [False, True])

moldesign/utils/descriptors.py

@@ -19,29 +19,36 @@
 
 class Alias(object):
     """
-    Descriptor that calls a child object's method.
+    Descriptor that delegates to a child's attribute or method.
     e.g.
     >>> class A(object):
     >>>     childkeys = Alias('child.keys')
     >>>     child = dict()
     >>>
     >>> a = A()
     >>> a.child['key'] = 'value'
-    >>> a.childkeys() #calls a.child.keys(), returns ['key']
+    >>> a.childkeys() # calls a.child.keys(), returns ['key']
     ['key']
     """
-    def __init__(self, objmethod):
-        objname, methodname = objmethod.split('.')
+    def __init__(self, objattr):
+        objname, attrname = objattr.split('.')
         self.objname = objname
-        self.methodname = methodname
+        self.attrname = attrname
 
     def __get__(self, instance, owner):
         if instance is None:
             assert owner is not None
-            return _unbound_getter(self.objname, self.methodname)
+            return _unbound_getter(self.objname, self.attrname)
         else:
             proxied = getattr(instance, self.objname)
-            return getattr(proxied,self.methodname)
+            return getattr(proxied, self.attrname)
+
+    def __set__(self, instance, value):
+        if instance is None:
+            raise NotImplementedError()
+        else:
+            proxied = getattr(instance, self.objname)
+            setattr(proxied, self.attrname, value)
 
 
 def _unbound_getter(objname, methodname):

moldesign/widgets.py

@@ -19,11 +19,12 @@
 from .helpers.widgets import nbmolviz_installed
 
 if nbmolviz_installed:
-    from nbmolviz.widgets import BondSelector, GeometryBuilder, ResidueSelector, Symmetrizer
+    from nbmolviz.widgets import (BondSelector, GeometryBuilder, ResidueSelector, Symmetrizer,
+                                  AtomSelector)
     from nbmolviz.widgets.computeconfig import configure, about
 else:
     from .helpers.widgets import not_installed_method
-    BondSelector = GeometryBuilder = ResidueSelector = Symmetrizer = configure = about = \
-        not_installed_method
+    BondSelector = GeometryBuilder = ResidueSelector = AtomSelector = Symmetrizer = configure \
+        = about = not_installed_method
 
-__all__ = 'BondSelector GeometryBuilder ResidueSelector Symmetrizer'.split()
+__all__ = 'BondSelector GeometryBuilder ResidueSelector Symmetrizer AtomSelector'.split()