SCHWED-4847: Export the MMCifInfoEntityBranch class to Python.

modules/io/pymod/export_mmcif_io.cc

@@ -332,6 +332,19 @@ void export_mmcif_io()
     .add_property("first_release", &MMCifInfoRevisions::GetFirstRelease)
   ;
 
+  class_<MMCifInfoEntityBranch>("MMCifInfoEntityBranch", init<mol::AtomHandle,
+                                mol::AtomHandle>())
+    .def("GetAtom1", &MMCifInfoEntityBranch::GetAtom1)
+    .def("GetAtom2", &MMCifInfoEntityBranch::GetAtom2)
+    .def("ConnectBranchLink", &MMCifInfoEntityBranch::ConnectBranchLink)
+    .def("SetAtom1", &MMCifInfoEntityBranch::SetAtom1)
+    .def("SetAtom2", &MMCifInfoEntityBranch::SetAtom2)
+    .add_property("atom1", &MMCifInfoEntityBranch::GetAtom1,
+                  &MMCifInfoEntityBranch::SetAtom1)
+    .add_property("atom2", &MMCifInfoEntityBranch::GetAtom2,
+                  &MMCifInfoEntityBranch::SetAtom2)
+  ;
+  
   class_<MMCifInfo>("MMCifInfo", init<>())
     .def("AddCitation", &MMCifInfo::AddCitation)
     .def("GetCitations", make_function(&MMCifInfo::GetCitations,

modules/io/src/mol/mmcif_info.hh

@@ -927,6 +927,8 @@ public:
                 atom1_(atom1), atom2_(atom2) {}
         mol::AtomHandle GetAtom1() const { return atom1_;}
         mol::AtomHandle GetAtom2() const { return atom2_; }
+        void SetAtom1(mol::AtomHandle atom) { atom1_ = atom; }
+        void SetAtom2(mol::AtomHandle atom) { atom2_ = atom; }
         void ConnectBranchLink(mol::XCSEditor editor)
         {
           editor.Connect(atom1_, atom2_);

modules/io/tests/test_io_mmcif.py

@@ -263,6 +263,21 @@ class TestMMCifInfo(unittest.TestCase):
     self.assertEqual(len(crambin_pdb.residues), 46)
     self.assertEqual(len(crambin_pdb.atoms), 327)
 
+  def test_mmcifinfo_entitybranch(self):
+    # create dummy atoms
+    eh = mol.CreateEntity()
+    editor = eh.EditXCS();
+    ch = editor.InsertChain("A");
+    res1 = editor.AppendResidue(ch, "BMA");
+    res2 = editor.AppendResidue(ch, "MAN");
+    atom1 = editor.InsertAtom(res2, "C1", geom.Vec3());
+    atom2 = editor.InsertAtom(res1, "O3", geom.Vec3());
+    branch = io.MMCifInfoEntityBranch(atom1, atom2)
+    self.assertEqual(branch.atom1.qualified_name, "A.MAN2.C1")
+
+    branch.ConnectBranchLink(editor)
+    self.assertEqual(atom2.GetBondPartners()[0].qualified_name, "A.MAN2.C1")
+
 if __name__== '__main__':
   from ost import testutils
   testutils.RunTests()