steep.hh

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//------------------------------------------------------------------------------
// This file is part of the OpenStructure project <www.openstructure.org>
//
// Copyright (C) 2008-2020 by the OpenStructure authors
//
// This library is free software; you can redistribute it and/or modify it under
// the terms of the GNU Lesser General Public License as published by the Free
// Software Foundation; either version 3.0 of the License, or (at your option)
// any later version.
// This library is distributed in the hope that it will be useful, but WITHOUT
// ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
// FOR A PARTICULAR PURPOSE.  See the GNU Lesser General Public License for more
// details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library; if not, write to the Free Software Foundation, Inc.,
// 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA
//------------------------------------------------------------------------------

#ifndef OST_MM_STEEP_HH
#define OST_MM_STEEP_HH

#include <ost/base.hh>
#include <cmath>
#include <sstream>
#include <vector>
#include <iostream>
#include <cstdio>
#include <ctime>

#include <ost/message.hh>

namespace OpenMM{
  class Context; //hacky way of telling the Context is around.
                 //will be included in source file to avoid
                 //dependencies on external libraries
}

namespace ost { namespace mol { namespace mm{


class Steep {
public:
  static bool Minimize(OpenMM::Context& context, double tolerance = 100, uint maxIterations = 1000);
};

}}}

#endif