def improp_gen(struct):
for imp in struct.impropers:
yield (imp.atom1, imp.atom2, imp.atom3, imp.atom4)
for dih in struct.dihedrals:
if dih.improper:
# Central atom first
yield canonical_improper_order(dih.atom3, dih.atom1, dih.atom2, dih.atom4, center=1)
def improp_gen(struct):
for imp in struct.impropers:
yield (imp.atom1, imp.atom2, imp.atom3, imp.atom4)
for dih in struct.dihedrals:
if dih.improper:
# Central atom first
yield canonical_improper_order(
dih.atom3,
dih.atom1,
dih.atom2,
dih.atom4,
center=1,
)
def _periodic_improper_key(atom1, atom2, atom3, atom4):
a1, a2, a3, a4 = canonical_improper_order(atom1, atom2, atom3, atom4)
return (a1.type, a2.type, a3.type, a4.type)
def _periodic_improper_key(atom1, atom2, atom3, atom4):
a1, a2, a3, a4 = canonical_improper_order(atom1, atom2, atom3, atom4)
return (a1.type, a2.type, a3.type, a4.type)
