diff --git a/modules/mol/alg/pymod/CMakeLists.txt b/modules/mol/alg/pymod/CMakeLists.txt index fa2942575835fd70e480563148784918bad58122..612caccfb615c70f8ffefeffd567040da1eef630 100644 --- a/modules/mol/alg/pymod/CMakeLists.txt +++ b/modules/mol/alg/pymod/CMakeLists.txt @@ -7,6 +7,7 @@ set(OST_MOL_ALG_PYMOD_SOURCES export_contact_overlap.cc export_accessibility.cc export_sec_structure.cc + export_molck.cc ) set(OST_MOL_ALG_PYMOD_MODULES diff --git a/modules/mol/alg/pymod/export_molck.cc b/modules/mol/alg/pymod/export_molck.cc new file mode 100644 index 0000000000000000000000000000000000000000..a54c3678792119943f4a99f5ee9cc210af0a9b3c --- /dev/null +++ b/modules/mol/alg/pymod/export_molck.cc @@ -0,0 +1,30 @@ +//------------------------------------------------------------------------------ +// 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 <boost/python.hpp> + +using namespace boost::python; + +#include <ost/mol/alg/molck.hh> + +using namespace ost::mol::alg::molck; + +void export_Molck() +{ + def("load_compound_lib", &load_compound_lib, (arg("custom_path"))); +} diff --git a/modules/mol/alg/pymod/wrap_mol_alg.cc b/modules/mol/alg/pymod/wrap_mol_alg.cc index 9f6c7f850fcaa869be30b337b1c94c654e5d2927..b90ab2befa069e245c1c5f1c48027164c0117ef3 100644 --- a/modules/mol/alg/pymod/wrap_mol_alg.cc +++ b/modules/mol/alg/pymod/wrap_mol_alg.cc @@ -39,6 +39,7 @@ void export_svdSuperPose(); void export_TrajectoryAnalysis(); void export_StructureAnalysis(); void export_Clash(); +void export_Molck(); void export_contact_overlap(); void export_accessibility(); void export_sec_struct(); @@ -110,6 +111,7 @@ BOOST_PYTHON_MODULE(_ost_mol_alg) export_TrajectoryAnalysis(); export_StructureAnalysis(); export_Clash(); + export_Molck(); export_contact_overlap(); export_accessibility(); export_sec_struct();