Commit 71da0ce3 by Maarten L. Hekkelman

fix in fixing distance for LINK records

parent 7dc574b5
...@@ -5787,6 +5787,8 @@ void PDBFileParser::Parse(std::istream& is, cif::File& result) ...@@ -5787,6 +5787,8 @@ void PDBFileParser::Parse(std::istream& is, cif::File& result)
{ "ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry", { "ptnr1_label_asym_id", "ptnr1_label_seq_id", "ptnr1_label_atom_id", "ptnr1_symmetry",
"ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry" }); "ptnr2_label_asym_id", "ptnr2_label_seq_id", "ptnr2_label_atom_id", "ptnr2_symmetry" });
try
{
auto a1 = atom_site.find1("label_asym_id"_key == asym1 and "label_seq_id"_key == seq1 and "label_atom_id"_key == atom1); auto a1 = atom_site.find1("label_asym_id"_key == asym1 and "label_seq_id"_key == seq1 and "label_atom_id"_key == atom1);
auto a2 = atom_site.find1("label_asym_id"_key == asym2 and "label_seq_id"_key == seq2 and "label_atom_id"_key == atom2); auto a2 = atom_site.find1("label_asym_id"_key == asym2 and "label_seq_id"_key == seq2 and "label_atom_id"_key == atom2);
...@@ -5802,6 +5804,12 @@ void PDBFileParser::Parse(std::istream& is, cif::File& result) ...@@ -5802,6 +5804,12 @@ void PDBFileParser::Parse(std::istream& is, cif::File& result)
r["pdbx_dist_value"] = distance; r["pdbx_dist_value"] = distance;
} }
catch (std::exception& ex)
{
if (cif::VERBOSE)
std::cerr << "Error finding atom: " << ex.what() << std::endl;
}
}
} }
catch (const std::exception& ex) catch (const std::exception& ex)
{ {
......
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