From cca8d787730d052a19a554327ceb4903e37dd5f6 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Thu, 1 Feb 2024 17:25:07 +0100
Subject: [PATCH] mmcif writer: re-enable Start counting entities at 1 in the
mmCIF writer
---
modules/io/src/mol/mmcif_writer.cc | 14 +++++++-------
1 file changed, 7 insertions(+), 7 deletions(-)
diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc
index 496957c85..3020a68aa 100644
--- a/modules/io/src/mol/mmcif_writer.cc
+++ b/modules/io/src/mol/mmcif_writer.cc
@@ -1247,8 +1247,8 @@ namespace {
throw ost::io::IOException(ss.str());
}
AddAsymResnum(ai, res_list, entity_info[ei_idx], true);
- Feed_atom_site(atom_site, ai, ei_idx, entity_info[ei_idx], res_list);
- Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, ai, ei_idx,
+ Feed_atom_site(atom_site, ai, ei_idx+1, entity_info[ei_idx], res_list);
+ Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, ai, ei_idx+1,
entity_info[ei_idx], res_list);
preprocessed_chains.insert(ai);
} else if(entity_info[ei_idx].type == "branched") {
@@ -1268,12 +1268,12 @@ namespace {
throw ost::io::IOException(ss.str());
}
AddAsym(ai, entity_info[ei_idx], true);
- Feed_atom_site(atom_site, ai, ei_idx, entity_info[ei_idx], res_list);
+ Feed_atom_site(atom_site, ai, ei_idx+1, entity_info[ei_idx], res_list);
preprocessed_chains.insert(ai);
} else if (entity_info[ei_idx].type == "water") {
auto res_list = chain.GetResidueList();
AddAsym(ai, entity_info[ei_idx], true);
- Feed_atom_site(atom_site, ai, ei_idx, entity_info[ei_idx], res_list);
+ Feed_atom_site(atom_site, ai, ei_idx+1, entity_info[ei_idx], res_list);
preprocessed_chains.insert(ai);
} else {
auto res_list = chain.GetResidueList();
@@ -1284,7 +1284,7 @@ namespace {
throw ost::io::IOException(ss.str());
}
AddAsym(ai, entity_info[ei_idx], true);
- Feed_atom_site(atom_site, ai, ei_idx, entity_info[ei_idx], res_list);
+ Feed_atom_site(atom_site, ai, ei_idx+1, entity_info[ei_idx], res_list);
preprocessed_chains.insert(ai);
}
}
@@ -1302,11 +1302,11 @@ namespace {
res_list,
true,
entity_info);
- Feed_atom_site(atom_site, chain_name, entity_id, entity_info[entity_id],
+ Feed_atom_site(atom_site, chain_name, entity_id+1, entity_info[entity_id],
res_list);
if(entity_info[entity_id].is_poly) {
Feed_pdbx_poly_seq_scheme(pdbx_poly_seq_scheme, chain_name,
- entity_id, entity_info[entity_id], res_list);
+ entity_id+1, entity_info[entity_id], res_list);
}
}
}
--
GitLab