You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The issue arises in CG_System because the _set_mapping method is called when you pass in beads, but it isn't called when passing in mapping instead.
if beads is not None:
# get compounds
self._get_compounds(
beads=beads,
allow_overlap=allow_overlap,
length_scale=length_scale,
conversion_dict=conversion_dict,
add_hydrogens=add_hydrogens,
aniso_beads=aniso_beads,
)
# calculate the bead mappings for the entire trajectory
self._set_mapping()
elif mapping is not None:
if not isinstance(mapping, dict):
with open(mapping, "r") as f:
mapping = json.load(f)
self.mapping = mapping
Inside the _set_mapping method, the bond information is populated, and this information is needed to infer angles and dihedrals as well.
The text was updated successfully, but these errors were encountered:
The issue arises in
CG_System
because the_set_mapping
method is called when you pass inbeads
, but it isn't called when passing inmapping
instead.Inside the
_set_mapping
method, the bond information is populated, and this information is needed to infer angles and dihedrals as well.The text was updated successfully, but these errors were encountered: