From 9ae8c88c99b17dcb6365007c04e03bec83b69853 Mon Sep 17 00:00:00 2001
From: B13nch3n <stefan.bienert@me.com>
Date: Wed, 15 Jul 2020 13:43:45 +0200
Subject: [PATCH] SCHWED-4847: Export the MMCifInfoEntityBranch class to
Python.
---
modules/io/pymod/export_mmcif_io.cc | 13 +++++++++++++
modules/io/src/mol/mmcif_info.hh | 2 ++
modules/io/tests/test_io_mmcif.py | 15 +++++++++++++++
3 files changed, 30 insertions(+)
diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc
index fa63ed244..9c860b596 100644
--- a/modules/io/pymod/export_mmcif_io.cc
+++ b/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,
diff --git a/modules/io/src/mol/mmcif_info.hh b/modules/io/src/mol/mmcif_info.hh
index 8da038933..17c60b673 100644
--- a/modules/io/src/mol/mmcif_info.hh
+++ b/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_);
diff --git a/modules/io/tests/test_io_mmcif.py b/modules/io/tests/test_io_mmcif.py
index cfa10798c..bdad11392 100644
--- a/modules/io/tests/test_io_mmcif.py
+++ b/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()
--
GitLab