system_creator.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_SYSTEM_CREATOR_HH
#define OST_MM_SYSTEM_CREATOR_HH
 
#include <vector>
#include <map>
#include <set>
 
#include <ost/message.hh>
#include <ost/mol/entity_handle.hh>
#include <ost/mol/residue_handle.hh>
#include <ost/mol/atom_handle.hh>
#include <ost/mol/mm/forcefield.hh>
#include <ost/mol/mm/buildingblock.hh>
#include <ost/mol/mm/block_modifiers.hh>
#include <ost/mol/mm/settings.hh>
#include <ost/mol/mm/modeller.hh>
#include <ost/mol/mm/index.hh>
#include <ost/mol/mm/topology.hh>
 
 
#include <time.h>
 
 
namespace OpenMM{
  class System;  //hacky way of telling the System is around.
                 //will be included in source file to avoid
                 //dependencies on external libraries
}
 
namespace ost { namespace mol{ namespace mm{
 
typedef boost::shared_ptr<OpenMM::System> SystemPtr;
 
class SystemCreator {
public:
  static SystemPtr Create(const TopologyPtr top, 
                          const SettingsPtr settings,
                          std::map<FuncType,uint>& mapper);
 
};
 
 
}}}//ns
 
#endif