00001 //------------------------------------------------------------------------------ 00002 // This file is part of the OpenStructure project <www.openstructure.org> 00003 // 00004 // Copyright (C) 2008-2010 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_ATOM_PROP_HH 00020 #define OST_ATOM_PROP_HH 00021 00022 #include <ost/mol/module_config.hh> 00023 #include <ost/geom/mat3.hh> 00024 00025 namespace ost { namespace mol { 00026 00027 00028 00029 class DLLEXPORT_OST_MOL AtomProp { 00030 public: 00031 AtomProp() 00032 : element(""), radius(0.0), occupancy(1.0), 00033 b_factor(0.0), charge(0.0), mass(0.0), 00034 is_hetatm(false), has_anisou(false), 00035 ordinal(0), anisou(geom::Mat3()) { 00036 00037 } 00038 String element; 00039 Real radius; 00040 Real occupancy; 00041 Real b_factor; 00042 Real charge; 00043 Real mass; 00044 bool is_hetatm; 00045 bool has_anisou; 00046 00047 int ordinal; 00048 geom::Mat3 anisou; 00049 private: 00050 unsigned char flags; 00051 }; 00052 00053 }} // ns 00054 00055 #endif 00056
1.5.8