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Export BCIF data column with consistent case

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Though the columns should be case insensitive?
This commit is contained in:
Jarrett Johnson
2026-02-19 14:29:17 -05:00
parent 4a2da35286
commit 227031aa95
1 changed files with 7 additions and 7 deletions
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14
layer3/MoleculeExporter.cpp
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@@ -1756,7 +1756,7 @@ class MoleculeExporterBCIF : public MoleculeExporter {
{
// clang-format off
std::vector<msgpack::object> columns;
columns.push_back(encodeStringColumn("group_pdb", db.group_pdb, zone));
columns.push_back(encodeStringColumn("group_PDB", db.group_pdb, zone));
columns.push_back(encodeColumn("id", db.atom_ids, zone));
columns.push_back(encodeStringColumn("type_symbol", db.elements, zone));
columns.push_back(encodeStringColumn("label_atom_id", db.atom_names, zone));
@@ -1765,15 +1765,15 @@ class MoleculeExporterBCIF : public MoleculeExporter {
columns.push_back(encodeStringColumn("label_asym_id", db.chain_ids, zone));
columns.push_back(encodeStringColumn("label_entity_id", db.entity_ids, zone));
columns.push_back(encodeColumn("label_seq_id", db.residue_numbers, zone));
columns.push_back(encodeStringColumn("pdbx_pdb_ins_code", db.ins_codes, zone));
columns.push_back(encodeColumn("cartn_x", db.x_coords, zone));
columns.push_back(encodeColumn("cartn_y", db.y_coords, zone));
columns.push_back(encodeColumn("cartn_z", db.z_coords, zone));
columns.push_back(encodeStringColumn("pdbx_PDB_ins_code", db.ins_codes, zone));
columns.push_back(encodeColumn("Cartn_x", db.x_coords, zone));
columns.push_back(encodeColumn("Cartn_y", db.y_coords, zone));
columns.push_back(encodeColumn("Cartn_z", db.z_coords, zone));
columns.push_back(encodeColumn("occupancy", db.occupancies, zone));
columns.push_back(encodeColumn("b_iso_or_equiv", db.b_factors, zone));
columns.push_back(encodeColumn("B_iso_or_equiv", db.b_factors, zone));
columns.push_back(encodeColumn("pdbx_formal_charge", db.formal_charges, zone));
columns.push_back(encodeStringColumn("auth_asym_id", db.auth_chain_ids, zone));
columns.push_back(encodeColumn("pdbx_pdb_model_num", db.model_nums, zone));
columns.push_back(encodeColumn("pdbx_PDB_model_num", db.model_nums, zone));
// clang-format on
std::unordered_map<std::string, msgpack::object> atom_site_category;