diff --git a/math_geo_cgo/modevectors.py b/math_geo_cgo/modevectors.py index 98958e9..323b32d 100644 --- a/math_geo_cgo/modevectors.py +++ b/math_geo_cgo/modevectors.py @@ -93,9 +93,9 @@ def modevectors( first_obj_frame, last_obj_frame, outname="modevectors", head=1. current_atom="CHAIN "+atom.chain+" RESID "\ +atom.resi+" RESTYPE "\ +atom.resn+\ - " ATMNUM "+str(atom.index) + " ATMNAME "+atom.name # print current_atom - atom_lookup['current_atom']=1 + atom_lookup[current_atom]=1 skipcount=0 keepcounter+=1 @@ -128,9 +128,9 @@ def modevectors( first_obj_frame, last_obj_frame, outname="modevectors", head=1. current_atom="CHAIN "+atom.chain+" RESID "\ +atom.resi+" RESTYPE "\ +atom.resn+\ - " ATMNUM "+str(atom.index) + " ATMNAME "+atom.name # print current_atom - if 'current_at' not in atom_lookup: + if current_atom not in atom_lookup: print "\nError: "+current_atom+" from \""\ +last_obj_frame+\ " \"is not found in \""+first_obj_frame+"\"."