stage/include/ost/io/dcd_io.hh
Go to the documentation of this file.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_IO_ENTITY_DCD_IO_HH 00020 #define OST_IO_ENTITY_DCD_IO_HH 00021 00022 /* 00023 CHARMM trajectory IO 00024 Authors: Ansgar Philippsen, Marco Biasini 00025 */ 00026 00027 #include <ost/io/module_config.hh> 00028 #include <ost/mol/coord_group.hh> 00029 #include <ost/io/mol/io_profile.hh> 00030 namespace ost { namespace io { 00031 00032 00033 00038 mol::CoordGroupHandle DLLEXPORT_OST_IO LoadCHARMMTraj(const mol::EntityHandle& ent, 00039 const String& trj_filename, 00040 unsigned int stride=1, 00041 bool lazy_load=false, 00042 bool detect_swap=true, 00043 bool byte_swap=false); 00044 00045 00050 void DLLEXPORT_OST_IO SaveCHARMMTraj(const mol::CoordGroupHandle& coord_group, 00051 const String& pdb_filename, 00052 const String& dcd_filename, 00053 unsigned int stride=1, 00054 const IOProfile& profile=IOProfile()); 00055 00056 00057 }} // ns 00058 00059 #endif
