diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc index faaaa5c053947b48f15ed9ccb86bcb98c805fd54..ccdc1e48356f82c67465b964b06b0f63b8426b84 100644 --- a/modules/io/src/mol/mmcif_writer.cc +++ b/modules/io/src/mol/mmcif_writer.cc @@ -288,47 +288,48 @@ namespace { String type = ""; switch(chem_class) { case 'P': { - type = "peptide linking"; + type = "PEPTIDE LINKING"; break; } case 'D': { - type = "D-peptide linking"; + type = "D-PEPTIDE LINKING"; break; } case 'L': { - type = "L-peptide linking"; + type = "L-PEPTIDE LINKING"; break; } case 'R': { - type = "RNA linking"; + type = "RNA LINKING"; break; } case 'S': { - type = "DNA linking"; + type = "DNA LINKING"; break; } case 'N': { - type = "non-polymer"; + type = "NON-POLYMER"; break; } case 'X': { - type = "L-saccharide"; + type = "L-SACCHARIDE"; break; } case 'Y': { - type = "D-saccharide"; + type = "D-SACCHARIDE"; break; } case 'Z': { - type = "saccharide"; + type = "SACCHARIDE"; break; } case 'W': { - type = "non-polymer"; + type = "NON-POLYMER"; // yes, water is a non-polymer + // https://www.rcsb.org/ligand/HOH break; } case 'U': { - type = "non-polymer"; + type = "OTHER"; break; } default: { @@ -1164,7 +1165,7 @@ namespace { const std::map<String, CompInfo>& comp_infos) { std::vector<ost::io::StarWriterLoopDataItem> comp_data; comp_data.push_back(ost::io::StarWriterLoopDataItem("ALA")); - comp_data.push_back(ost::io::StarWriterLoopDataItem("L-peptide linking")); + comp_data.push_back(ost::io::StarWriterLoopDataItem("L-PEPTIDE LINKING")); for(auto it = comp_infos.begin(); it != comp_infos.end(); ++it) { comp_data[0] = it->first; comp_data[1] = it->second.type; @@ -1351,7 +1352,7 @@ namespace { entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "X"; if(comp_infos.find("UNK") == comp_infos.end()) { CompInfo info; - info.type = "L-peptide linking"; + info.type = "L-PEPTIDE LINKING"; comp_infos["UNK"] = info; } } @@ -1362,7 +1363,7 @@ namespace { entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "N"; if(comp_infos.find("DN") == comp_infos.end()) { CompInfo info; - info.type = "DNA linking"; + info.type = "DNA LINKING"; comp_infos["DN"] = info; } } @@ -1373,7 +1374,7 @@ namespace { entity_infos[entity_idx].seq_can_olcs[mon_id_idx] = "N"; if(comp_infos.find("N") == comp_infos.end()) { CompInfo info; - info.type = "RNA linking"; + info.type = "RNA LINKING"; comp_infos["N"] = info; } }