From f85e929819b90f0d4f586ce51e423581a9369e07 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 1 Jul 2011 15:51:37 +0200
Subject: [PATCH] fixed wrong CHARMM dialect TER field, added test case
(BZDNG-277)
---
modules/io/src/mol/pdb_writer.cc | 2 +-
modules/io/tests/test_io_pdb.cc | 22 +++++++++++++++++++
modules/io/tests/testfiles/pdb/charmm_ter.pdb | 4 ++++
3 files changed, 27 insertions(+), 1 deletion(-)
create mode 100644 modules/io/tests/testfiles/pdb/charmm_ter.pdb
diff --git a/modules/io/src/mol/pdb_writer.cc b/modules/io/src/mol/pdb_writer.cc
index 45115e9a7..249aacbb4 100644
--- a/modules/io/src/mol/pdb_writer.cc
+++ b/modules/io/src/mol/pdb_writer.cc
@@ -254,7 +254,7 @@ public:
line_(0, 6)=StringRef("TER ", 6);
line_( 6, 5)=fmt::LPaddedInt(counter_);
line_(17, 3)=fmt::LPadded(res.GetKey());
- if (!res.GetChain().GetName().empty()) {
+ if (!res.GetChain().GetName().empty() && !charmm_style_) {
line_[21]=res.GetChain().GetName()[0];
}
diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc
index 4c69702bf..c9ba6bfdb 100644
--- a/modules/io/tests/test_io_pdb.cc
+++ b/modules/io/tests/test_io_pdb.cc
@@ -647,4 +647,26 @@ BOOST_AUTO_TEST_CASE(charmm_longcname)
"testfiles/pdb/charmm_longcname-out.pdb"));
}
+BOOST_AUTO_TEST_CASE(write_charmm_ter)
+{
+ {
+ PDBWriter writer(String("testfiles/pdb/charmm_ter-out.pdb"),
+ IOProfile("CHARMM", true, false, false,
+ false, false, false));
+
+ mol::EntityHandle ent=mol::CreateEntity();
+ mol::XCSEditor edi=ent.EditXCS();
+ mol::ChainHandle ch=edi.InsertChain("A");
+ mol::ResidueHandle r=edi.AppendResidue(ch, "ALA");
+ mol::AtomHandle a=edi.InsertAtom(r, "N", geom::Vec3(32.0, -128.0, -2.5));
+ mol::ResidueHandle r2=edi.AppendResidue(ch, "GLY");
+ mol::AtomHandle a2=edi.InsertAtom(r2, "N", geom::Vec3(35.0, -99.0, -10.5));
+ conop::Conopology& conop_inst=conop::Conopology::Instance();
+ conop_inst.ConnectAll(conop_inst.GetBuilder(), ent);
+ writer.Write(ent);
+ }
+ BOOST_CHECK(compare_files("testfiles/pdb/charmm_ter.pdb",
+ "testfiles/pdb/charmm_ter-out.pdb"));
+}
+
BOOST_AUTO_TEST_SUITE_END()
diff --git a/modules/io/tests/testfiles/pdb/charmm_ter.pdb b/modules/io/tests/testfiles/pdb/charmm_ter.pdb
new file mode 100644
index 000000000..5a940ab62
--- /dev/null
+++ b/modules/io/tests/testfiles/pdb/charmm_ter.pdb
@@ -0,0 +1,4 @@
+ATOM 1 N ALA 1 32.000-128.000 -2.500 1.00 0.00 A N
+ATOM 2 N GLY 2 35.000 -99.000 -10.500 1.00 0.00 A N
+TER 3 GLY 2
+END
--
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