add comment of something to check

This commit is contained in:
Steve Plimpton
2022-03-04 13:56:55 -07:00
parent 85d4312703
commit 60b7da84db

View File

@ -600,6 +600,10 @@ for atom2 in id:
# additional loop over bonds of atom3
# avoid double counting the reverse dihedral by use of ddict dictionary
# NOTE: could just avoid double count by "if atom1 < atom4" as in bond, angle ?
# gives different list, but is it still identical ?
# would have to check 2 data files, write comparison Py script
id = xyz.id
type = xyz.type
bonds = xyz.bonds