From aa4736e46051f96c752858de2502dce2c4ef7c42 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Thu, 21 Dec 2023 11:36:58 +0100
Subject: [PATCH] fix: pdb author resnum/insertion code in atom_sites
---
modules/io/src/mol/mmcif_writer.cc | 16 ++++++----------
1 file changed, 6 insertions(+), 10 deletions(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index ccdc1e483..225af9a2e 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -1012,15 +1012,11 @@ namespace {
}
String auth_seq_id = res.GetNumber().AsString();
if(res.HasProp("pdb_auth_resnum")) {
- std::stringstream ss;
- ss << res.GetStringProp("pdb_auth_resnum");
- if(res.HasProp("pdb_auth_ins_code")) {
- String ins_code = res.GetStringProp("pdb_auth_ins_code");
- if(ins_code != "?") {
- ss << ins_code;
- }
- }
- auth_seq_id = ss.str();
+ auth_seq_id = res.GetStringProp("pdb_auth_resnum");
+ }
+ String ins_code = "";
+ if(res.HasProp("pdb_auth_ins_code")) {
+ ins_code = res.GetStringProp("pdb_auth_ins_code");
}
if(entity_info.is_poly) {
@@ -1075,7 +1071,7 @@ namespace {
// id
at_data.push_back(ost::io::StarWriterLoopDataItem(atom_site_ptr->GetN()));
// pdbx_PDB_ins_code
- at_data.push_back(ost::io::StarWriterLoopDataItem("")); // CHECK THIS, ADD STUFF FROM AUTH_SEQ_ID?
+ at_data.push_back(ost::io::StarWriterLoopDataItem(ins_code));
atom_site_ptr->AddData(at_data);
}
--
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