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 #ifndef OST_IMPL_ATOM_GROUP_HH 00020 #define OST_IMPL_ATOM_GROUP_HH 00021 00022 #include <ost/mol/module_config.hh> 00023 #include <ost/mol/impl/atom_impl_fw.hh> 00024 #include <vector> 00025 #include <map> 00026 #include <ost/geom/vec3.hh> 00027 00028 namespace ost { namespace mol {namespace impl { 00029 00030 struct AtomGroupEntry { 00031 AtomGroupEntry() {} 00032 AtomGroupEntry(const AtomImplPtr& a, const geom::Vec3& p, 00033 Real o, Real b) 00034 : atom(a), pos(p), occ(o), b_factor(b) {} 00035 impl::AtomImplW atom; 00036 geom::Vec3 pos; 00037 Real occ; 00038 Real b_factor; 00039 }; 00040 00041 typedef std::vector<AtomGroupEntry> AtomGroupEntryList; 00042 00043 struct AtomGroup { 00044 String name; 00045 AtomGroupEntryList atoms; 00046 }; 00047 00048 typedef std::map<String, AtomGroup> AtomEntryGroups; 00049 00050 }}} // ns 00051 00052 #endif