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Commit e7a610b0 authored by Studer Gabriel's avatar Studer Gabriel
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lDDT: bugfix

parent c0a4dd1d
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......@@ -506,7 +506,8 @@ class lDDTScorer:
f" expect {self.compound_names[r_idx]}"
)
res_start_idx = self.res_start_indices[r_idx]
anames = self.compound_anames[self.compound_names[r_idx]]
rname = self.compound_names[r_idx]
anames = self.compound_anames[rname]
atoms = [r.FindAtom(aname) for aname in anames]
res_ref_atom_indices.append(
list(range(res_start_idx, res_start_idx + len(anames)))
......@@ -520,9 +521,9 @@ class lDDTScorer:
pos[res_start_idx + a_idx][1] = p[1]
pos[res_start_idx + a_idx][2] = p[2]
res_atom_indices[-1].append(res_start_idx + a_idx)
if r.name in self.compound_symmetric_atoms:
if rname in self.compound_symmetric_atoms:
sym_indices = list()
for sym_tuple in self.compound_symmetric_atoms[r.name]:
for sym_tuple in self.compound_symmetric_atoms[rname]:
a_one = atoms[sym_tuple[0]]
a_two = atoms[sym_tuple[1]]
if a_one.IsValid() and a_two.IsValid():
......
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