From a9b236460dc5f7bff48b3b4ddc83eda9d2e7c52d Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 6 Feb 2024 23:44:58 +0100
Subject: [PATCH] mmcif writer: introduce _atom_site.pdbx_PDB_model_num
required by prody/biotite
---
modules/io/src/mol/mmcif_writer.cc | 7 ++++++-
1 file changed, 6 insertions(+), 1 deletion(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index 327622313..495e79a8c 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;
--
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