Fix FF Accessors (cherry-picked from QM/MM branch)

Autodesk · Feb 28, 2017 · 97c1cfd · 97c1cfd
1 parent 236ce72
commit 97c1cfd
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Showing 2 changed files with 7 additions and 4 deletions.
diff --git a/moldesign/molecules/atoms.py b/moldesign/molecules/atoms.py
@@ -53,7 +53,10 @@ def ff(self):
         """ moldesign.utils.DotDict: This atom's force field parameters, if available (``None``
         otherwise)
         """
-        return self.molecule.ff.get_atom_terms(self)
+        if self.molecule.ff is None:
+            return None
+        else:
+            return self.molecule.ff.get_atom_terms(self)
 
     @property
     def basis_functions(self):

diff --git a/moldesign/molecules/notebook_display.py b/moldesign/molecules/notebook_display.py
@@ -108,12 +108,12 @@ def markdown_summary(self):
             lines.append('**Basis functions:**<br>' + '<br>'.join(map(str,self.basis_functions)))
 
         if self.ff:
-            lines.append('**Forcefield partial charge**: %s' % self.ff.partialcharge)
+            lines.append('\n**Forcefield partial charge**: %s' % self.ff.partial_charge)
             # TODO: deal with other LJ types, e.g., AB?
             lines.append(u'**Forcefield LJ params**: '
                          u'\u03C3=%s, \u03B5=%s' % (
-                             self.ff.lj.sigma.defunits(),
-                             self.ff.lj.epsilon.defunits()))
+                             self.ff.ljsigma.defunits(),
+                             self.ff.ljepsilon.defunits()))
 
         # position and momentum
         table = utils.MarkdownTable('', 'x', 'y', 'z')