diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc index 32762231346f063e7617d8975350542d825c3a60..495e79a8c7d554f39025ffb705fc61bd2f77f6dc 100644 --- a/modules/io/src/mol/mmcif_writer.cc +++ b/modules/io/src/mol/mmcif_writer.cc @@ -684,6 +684,7 @@ namespace { desc.Add("auth_asym_id"); desc.Add("id"); desc.Add("pdbx_PDB_ins_code"); + desc.Add("pdbx_PDB_model_num"); ost::io::StarWriterLoopPtr sl(new ost::io::StarWriterLoop(desc)); return sl; } @@ -849,7 +850,7 @@ namespace { } const std::vector<String>& aln = it->second; int label_seq_id = 0; // 0-based index - std::vector<ost::io::StarWriterValue> at_data(17); + std::vector<ost::io::StarWriterValue> at_data(18); for(auto res: res_list) { String comp_id = res.GetName(); @@ -920,6 +921,10 @@ namespace { at_data[15] = ost::io::StarWriterValue::FromInt(atom_site_ptr->GetN()); // pdbx_PDB_ins_code at_data[16] = ost::io::StarWriterValue::FromString(ins_code); + // pdbx_PDB_model_num + // always 1 for now, value must be updated if MMCifWriter supports + // writing of multiple models + at_data[17] = ost::io::StarWriterValue::FromInt(1); atom_site_ptr->AddData(at_data); } ++label_seq_id;