diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py index 8bf8f7a7be7a7c48fa20ebc50b35e6f13c4e5690..92abb73aa8c921bbbd365097888c801317f81d36 100644 --- a/arbdmodel/__init__.py +++ b/arbdmodel/__init__.py @@ -429,6 +429,10 @@ class PointParticle(Transformable, Child): resid = p.resid except: resid = p.idx+1 + try: + mass = p.mass + except: + mass = 1 try: occ = p.occupancy @@ -447,7 +451,7 @@ class PointParticle(Transformable, Child): idx = p.idx+1, type = p.type_.name[:7], charge = p.charge, - mass = p.mass, + mass = mass, occupancy = occ, beta = beta )