diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc
index 72a67e4d09299d1e0ce88c0d839e2fe1b599492a..1455b635bceb17e7ebfba141317a811e119351b0 100644
--- a/modules/mol/alg/pymod/wrap_mol_alg.cc
+++ b/modules/mol/alg/pymod/wrap_mol_alg.cc
@@ -23,6 +23,8 @@
#include <ost/mol/alg/local_dist_diff_test.hh>
#include <ost/mol/alg/superpose_frames.hh>
#include <ost/mol/alg/filter_clashes.hh>
+#include <ost/mol/alg/consistency_checks.hh>
+
using namespace boost::python;
using namespace ost;
@@ -159,5 +161,8 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
def("IsStandardResidue",&mol::alg::IsStandardResidue);
def("PrintGlobalRDMap",&mol::alg::PrintGlobalRDMap);
def("PrintResidueRDMap",&mol::alg::PrintResidueRDMap);
-
+
+ def("CheckResidueTypes",&mol::alg::CheckResidueTypes);
+
+
}
diff --git a/modules/mol/alg/src/CMakeLists.txt b/modules/mol/alg/src/CMakeLists.txt
index b91dd1e42a5f975e29a192666d847e1c56b33115..eca9aa6e892d9a8bd463be00b1e2f01fc3e59125 100644
--- a/modules/mol/alg/src/CMakeLists.txt
+++ b/modules/mol/alg/src/CMakeLists.txt
@@ -9,6 +9,7 @@ set(OST_MOL_ALG_HEADERS
clash_score.hh
trajectory_analysis.hh
structure_analysis.hh
+ consistency_checks.hh
)
set(OST_MOL_ALG_SOURCES
@@ -21,6 +22,7 @@ set(OST_MOL_ALG_SOURCES
construct_cbeta.cc
trajectory_analysis.cc
structure_analysis.cc
+ consistency_checks.cc
)
set(MOL_ALG_DEPS ost_mol ost_seq)
diff --git a/modules/mol/alg/src/consistency_checks.cc b/modules/mol/alg/src/consistency_checks.cc
new file mode 100644
index 0000000000000000000000000000000000000000..3807e461e712ff7cd76b639b24f592208c860437
--- /dev/null
+++ b/modules/mol/alg/src/consistency_checks.cc
@@ -0,0 +1,59 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2011 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
+//------------------------------------------------------------------------------
+
+#include <ost/log.hh>
+#include <ost/mol/chain_view.hh>
+#include <ost/mol/residue_view.hh>
+#include <ost/mol/alg/consistency_checks.hh>
+
+namespace ost { namespace mol { namespace alg {
+
+/// \brief Checks that residue types with the same ResNum in the two structures match
+///
+/// Requires a reference structure and a probe structure. The function checks that all the
+/// residues in the reference structure that appear in the probe structure (i.e., that have the
+/// same ResNum) are of the same residue type.
+
+bool CheckResidueTypes (const mol::EntityView& probe, const mol::EntityView& reference)
+{
+ bool return_value = true;
+ ChainViewList ref_chains = reference.GetChainList();
+ for (ChainViewList::const_iterator rci = ref_chains.begin(), rce=ref_chains.end(); rci!=rce; ++rci) {
+ ChainView probe_chain = probe.FindChain(rci->GetName());
+ if (probe_chain.IsValid()) {
+ ResidueViewList ref_residues = rci->GetResidueList();
+ for (ResidueViewList::iterator rri=ref_residues.begin(), rre=ref_residues.end(); rri!=rre; ++rri) {
+ ResidueView probe_residue = probe_chain.FindResidue(rri->GetNumber());
+ if (probe_residue.IsValid()) {
+ if (probe_residue.GetName()!=rri->GetName()) {
+ return_value =false;
+ LOG_VERBOSE("Type mismatch for residue " << probe_residue.GetNumber());
+ LOG_VERBOSE("In reference: " << rri->GetName() << ", in compared structure: " << probe_residue.GetName());
+ }
+ }
+ }
+ }
+ }
+ return return_value;
+}
+
+}}}
+
+
+
diff --git a/modules/mol/alg/src/consistency_checks.hh b/modules/mol/alg/src/consistency_checks.hh
new file mode 100644
index 0000000000000000000000000000000000000000..4833df2474c5d82d6056663f4ee4eca677053487
--- /dev/null
+++ b/modules/mol/alg/src/consistency_checks.hh
@@ -0,0 +1,39 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2011 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
+//------------------------------------------------------------------------------
+#ifndef OST_MOL_CONSISTENCY_CHECKS_HH
+#define OST_MOL_CONSISTENCY_CHECKS_HH
+
+#include <ost/mol/entity_view.hh>
+#include <ost/mol/alg/module_config.hh>
+
+namespace ost { namespace mol { namespace alg {
+
+/// \brief Checks that residue types with the same ResNum in the two structures match
+///
+/// Requires a reference structure and a probe structure. The function checks that all the
+/// residues in the reference structure that appear in the probe structure (i.e., that have the
+/// same ResNum) are of the same residue type.
+
+bool DLLEXPORT_OST_MOL_ALG CheckResidueTypes (const mol::EntityView& probe, const mol::EntityView& reference);
+
+}}}
+
+#endif
+
+
diff --git a/modules/mol/alg/tests/CMakeLists.txt b/modules/mol/alg/tests/CMakeLists.txt
index 1008a3578e384b05160bf5ea4a127d1be693b349..758bbbe10df71687391cac11a0425a253b94dc27 100644
--- a/modules/mol/alg/tests/CMakeLists.txt
+++ b/modules/mol/alg/tests/CMakeLists.txt
@@ -1,6 +1,7 @@
set(OST_MOL_ALG_UNIT_TESTS
test_superposition.cc
tests.cc
+ test_consistency_checks.cc
test_convenient_superpose.py
)
diff --git a/modules/mol/alg/tests/test_consistency_checks.cc b/modules/mol/alg/tests/test_consistency_checks.cc
new file mode 100644
index 0000000000000000000000000000000000000000..10696a5b6cf831194c3df4fff2bed28db90d3cb8
--- /dev/null
+++ b/modules/mol/alg/tests/test_consistency_checks.cc
@@ -0,0 +1,75 @@
+//------------------------------------------------------------------------------
+// This file is part of the OpenStructure project <www.openstructure.org>
+//
+// Copyright (C) 2008-2011 by the OpenStructure authors
+//
+// This library is free software; you can redistribute it and/or modify it under
+// the terms of the GNU Lesser General Public License as published by the Free
+// Software Foundation; either version 3.0 of the License, or (at your option)
+// any later version.
+// This library is distributed in the hope that it will be useful, but WITHOUT
+// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
+// FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
+// details.
+//
+// You should have received a copy of the GNU Lesser General Public License
+// along with this library; if not, write to the Free Software Foundation, Inc.,
+// 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
+//------------------------------------------------------------------------------
+
+/*
+ * Author Valerio Mariani
+ */
+#define BOOST_TEST_MODULE ost_mol_alg
+#include <boost/test/unit_test.hpp>
+#include <boost/test/auto_unit_test.hpp>
+
+#include <ost/mol/mol.hh>
+#include <ost/mol/alg/consistency_checks.hh>
+
+using namespace ost::mol;
+using namespace ost::mol::alg;
+
+
+BOOST_AUTO_TEST_SUITE( mol_alg );
+
+BOOST_AUTO_TEST_CASE(consistency_check)
+{
+
+ EntityHandle a=CreateEntity();
+ XCSEditor eda=a.EditXCS();
+ ChainHandle ca=eda.InsertChain("A");
+ ResidueHandle r1a = eda.AppendResidue(ca, "ALA",1);
+ ResidueHandle r2a = eda.AppendResidue(ca, "TYR",2);
+ ResidueHandle r3a = eda.AppendResidue(ca, "LEU",3);
+ ResidueHandle r4a = eda.AppendResidue(ca, "GLY",4);
+ ChainHandle ca2=eda.InsertChain("C");
+ ResidueHandle r1a2 = eda.AppendResidue(ca2, "PRO",1);
+
+
+ EntityHandle b=CreateEntity();
+ XCSEditor edb=b.EditXCS();
+ ChainHandle cb=edb.InsertChain("A");
+ ResidueHandle r1b = edb.AppendResidue(cb, "ALA",1);
+ ResidueHandle r2b = edb.AppendResidue(cb, "TYR",2);
+ ResidueHandle r3b = edb.AppendResidue(cb, "LEU",3);
+ ResidueHandle r4b = edb.AppendResidue(cb, "GLY",4);
+ ResidueHandle r5b = edb.AppendResidue(cb, "PRO",5);
+ ChainHandle cb2=edb.InsertChain("B");
+ ResidueHandle r1b2 = edb.AppendResidue(cb2, "ALA",1);
+
+
+ EntityHandle c=CreateEntity();
+ XCSEditor edc=c.EditXCS();
+ ChainHandle cc=edc.InsertChain("A");
+ ResidueHandle r1c = edc.AppendResidue(cc, "ALA",1);
+ ResidueHandle r2c = edc.AppendResidue(cc, "PRO",2);
+ ResidueHandle r3c = edc.AppendResidue(cc, "LEU",3);
+ ResidueHandle r4c = edc.AppendResidue(cc, "GLY",4);
+
+
+ BOOST_CHECK(ost::mol::alg::CheckResidueTypes(a.CreateFullView(),b.CreateFullView())==true);
+ BOOST_CHECK(ost::mol::alg::CheckResidueTypes(c.CreateFullView(),b.CreateFullView())==false);
+}
+
+BOOST_AUTO_TEST_SUITE_END();