From f9c3189276250ff5000953a5299498f54548401b Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Wed, 5 Sep 2018 10:25:52 +0200
Subject: [PATCH] Fixed an issue in the mmCIF reader for files starting with a
ligand only chain. Before the first atom was stored in its own residue and
the remaining atoms in a second residue. Happend for PDB entry 1AGA.
---
modules/io/src/mol/mmcif_reader.cc | 3 +++
1 file changed, 3 insertions(+)
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index 905e28442..2df3966fa 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -509,6 +509,9 @@ void MMCifReader::ParseAndAddAtom(const std::vector<StringRef>& columns)
if(!curr_residue_) { // unit test
update_residue=true;
+ subst_res_id_ = cif_chain_name +
+ columns[indices_[AUTH_SEQ_ID]].str() +
+ columns[indices_[PDBX_PDB_INS_CODE]].str();
} else if (!valid_res_num) {
if (indices_[AUTH_SEQ_ID] != -1 &&
indices_[PDBX_PDB_INS_CODE] != -1) {
--
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