00001 //------------------------------------------------------------------------------ 00002 // This file is part of the OpenStructure project <www.openstructure.org> 00003 // 00004 // Copyright (C) 2008-2011 by the OpenStructure authors 00005 // 00006 // This library is free software; you can redistribute it and/or modify it under 00007 // the terms of the GNU Lesser General Public License as published by the Free 00008 // Software Foundation; either version 3.0 of the License, or (at your option) 00009 // any later version. 00010 // This library is distributed in the hope that it will be useful, but WITHOUT 00011 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS 00012 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more 00013 // details. 00014 // 00015 // You should have received a copy of the GNU Lesser General Public License 00016 // along with this library; if not, write to the Free Software Foundation, Inc., 00017 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA 00018 //------------------------------------------------------------------------------ 00019 00020 /* 00021 * Niklaus Johner 00022 */ 00023 #ifndef OST_STRUCTURE_ANALYSIS_HH 00024 #define OST_STRUCTURE_ANALYSIS_HH 00025 00026 #include <ost/mol/alg/module_config.hh> 00027 00028 #include <ost/mol/entity_view.hh> 00029 #include <ost/mol/entity_handle.hh> 00030 #if OST_IMG_ENABLED 00031 # include <ost/img/map.hh> 00032 #endif 00033 00034 namespace ost { namespace mol { namespace alg { 00035 geom::Vec3List DLLEXPORT_OST_MOL_ALG GetPosListFromView(const EntityView& view); 00036 #if OST_IMG_ENABLED 00037 std::vector<Real> DLLEXPORT_OST_MOL_ALG CalculateAgreementWithDensityMap(const geom::Vec3List& vl, img::MapHandle& density_map); 00038 Real DLLEXPORT_OST_MOL_ALG CalculateAverageAgreementWithDensityMap(const geom::Vec3List& vl, img::MapHandle& density_map); 00039 #endif 00040 void DLLEXPORT_OST_MOL_ALG WrapEntityInPeriodicCell(EntityHandle eh, const geom::Vec3 cell_center, const geom::Vec3 ucell_size, const geom::Vec3 ucell_angles=geom::Vec3(), bool group_res=true, bool follow_bond=true); 00041 std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view1, const EntityView& view2); 00042 std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view); 00043 }}}//ns 00044 #endif