From e75cdf0272d69645090c888cb0925ce4b187c830 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 1 Jul 2011 14:32:43 +0200
Subject: [PATCH] added unittest for CHARMM dialect PDBWriter
---
modules/io/tests/test_io_pdb.cc | 40 +++++++++++++++++++++++++++++++++
1 file changed, 40 insertions(+)
diff --git a/modules/io/tests/test_io_pdb.cc b/modules/io/tests/test_io_pdb.cc
index 248c810a3..982bd2f46 100644
--- a/modules/io/tests/test_io_pdb.cc
+++ b/modules/io/tests/test_io_pdb.cc
@@ -565,4 +565,44 @@ BOOST_AUTO_TEST_CASE(anisou_BZDNG_274)
BOOST_CHECK_NO_THROW(reader.Import(ent));
}
+BOOST_AUTO_TEST_CASE(charmm_rname)
+{
+ {
+ PDBWriter writer(String("testfiles/pdb/charmm_rname-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, "G3AG");
+ mol::AtomHandle a2=edi.InsertAtom(r2, "N", geom::Vec3(32.0, -128.0, -2.5));
+ writer.Write(ent);
+ }
+ BOOST_CHECK(compare_files("testfiles/pdb/charmm_rname.pdb",
+ "testfiles/pdb/charmm_rname-out.pdb"));
+}
+
+BOOST_AUTO_TEST_CASE(charmm_longcname)
+{
+ {
+ PDBWriter writer(String("testfiles/pdb/charmm_longcname-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("PROT");
+ 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));
+ writer.Write(ent);
+ }
+ BOOST_CHECK(compare_files("testfiles/pdb/charmm_longcname.pdb",
+ "testfiles/pdb/charmm_longcname-out.pdb"));
+}
+
BOOST_AUTO_TEST_SUITE_END()
--
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