From b567b39437e00efeee7168b98eec25fb695064d5 Mon Sep 17 00:00:00 2001
From: B13nch3n <stefan.bienert@me.com>
Date: Tue, 21 Jul 2020 15:21:20 +0200
Subject: [PATCH] SCHWED-4848: Gather ChainHandles of branched entities
---
modules/io/src/mol/mmcif_info.cc | 12 ++++++++++++
modules/io/src/mol/mmcif_info.hh | 5 ++++-
modules/io/tests/test_mmcif_info.cc | 5 +++++
3 files changed, 21 insertions(+), 1 deletion(-)
diff --git a/modules/io/src/mol/mmcif_info.cc b/modules/io/src/mol/mmcif_info.cc
index 1fb5ee93d..62ea686e6 100644
--- a/modules/io/src/mol/mmcif_info.cc
+++ b/modules/io/src/mol/mmcif_info.cc
@@ -238,6 +238,18 @@ const std::vector<String> MMCifInfo::GetEntityBranchChainNames() const
return chain_names;
}
+const mol::ChainHandleList MMCifInfo::GetEntityBranchChains() const
+{
+ std::vector<mol::ChainHandle> chains;
+ MMCifInfoEntityBranchLinkMap::const_iterator blm_it;
+ for (blm_it = entity_branches_.begin();
+ blm_it != entity_branches_.end(); ++blm_it) {
+ chains.push_back(blm_it->second[0].GetAtom1().GetResidue().GetChain());
+ }
+
+ return chains;
+}
+
void MMCifInfo::ConnectBranchLinks()
{
MMCifInfoEntityBranchLinkMap::iterator blm_it;
diff --git a/modules/io/src/mol/mmcif_info.hh b/modules/io/src/mol/mmcif_info.hh
index 510365d49..bebccefa0 100644
--- a/modules/io/src/mol/mmcif_info.hh
+++ b/modules/io/src/mol/mmcif_info.hh
@@ -1185,7 +1185,10 @@ public:
///
const std::vector<String> GetEntityBranchChainNames() const;
- //GetEntityBranchChains
+ /// \brief Get the all chains of branched entities.
+ ///
+const mol::ChainHandleList GetEntityBranchChains() const;
+
//GetEntityBranchByChain
/// \brief Connect all atoms listed as links for branched entities.
diff --git a/modules/io/tests/test_mmcif_info.cc b/modules/io/tests/test_mmcif_info.cc
index 7c5db68ee..a2b78b054 100644
--- a/modules/io/tests/test_mmcif_info.cc
+++ b/modules/io/tests/test_mmcif_info.cc
@@ -372,6 +372,11 @@ BOOST_AUTO_TEST_CASE(mmcif_info)
BOOST_CHECK(chain_names[0] == "A");
BOOST_CHECK(chain_names[1] == "B");
+ // check chain(handle) retrieval works
+ mol::ChainHandleList chains = info.GetEntityBranchChains();
+ BOOST_CHECK(chains[0].GetName() == "A");
+ BOOST_CHECK(chains[1].GetName() == "B");
+
BOOST_TEST_MESSAGE(" done.");
}
--
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