00001 //------------------------------------------------------------------------------ 00002 // This file is part of the OpenStructure project <www.openstructure.org> 00003 // 00004 // Copyright (C) 2008-2015 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 #ifndef OST_MM_STEEP_HH 00021 #define OST_MM_STEEP_HH 00022 00023 #include <ost/base.hh> 00024 #include <cmath> 00025 #include <sstream> 00026 #include <vector> 00027 #include <iostream> 00028 #include <cstdio> 00029 #include <ctime> 00030 00031 #include <ost/message.hh> 00032 00033 namespace OpenMM{ 00034 class Context; //hacky way of telling the Context is around. 00035 //will be included in source file to avoid 00036 //dependencies on external libraries 00037 } 00038 00039 namespace ost { namespace mol { namespace mm{ 00040 00041 00042 class Steep { 00043 public: 00044 static bool Minimize(OpenMM::Context& context, double tolerance = 100, uint maxIterations = 1000); 00045 }; 00046 00047 }}} 00048 00049 #endif