From 4111d22e5b5743e804097b5e3d7eb15d36b8fd81 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Wed, 21 Sep 2011 14:33:08 +0200
Subject: [PATCH] properly mark ligands
All residues of chains that don't have a SEQRES entry and
are not type water are marked as ligand
---
modules/io/src/mol/mmcif_reader.cc | 9 +++++++++
1 file changed, 9 insertions(+)
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index cf4221f3b..b97087878 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -1080,6 +1080,15 @@ void MMCifParser::OnEndData()
if (edm_it->second.seqres.length() > 0) {
seqres_.AddSequence(seq::CreateSequence(css->first.GetName(),
edm_it->second.seqres));
+ } else if (edm_it->second.type!=mol::CHAINTYPE_WATER) {
+ // mark everything that doesn't have SEQRES as ligand and isn't of type
+ // water as ligand
+ mol::ChainHandle chain=css->first;
+ mol::ResidueHandleList residues=chain.GetResidueList();
+ for (mol::ResidueHandleList::iterator
+ i=residues.begin(), e=residues.end(); i!=e; ++i) {
+ (*i).SetIsLigand(true);
+ }
}
} else {
LOG_WARNING("No entity description found for atom_site.label_entity_id '"
--
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