RestWriter.hpp

/*
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 * reserved.
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 * modification, are permitted provided that the following conditions are met:
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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *
 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
#ifndef IO_RESTWRITER_HPP
#define IO_RESTWRITER_HPP
 
#define _LARGEFILE_SOURCE64
#ifndef _FILE_OFFSET_BITS
#define _FILE_OFFSET_BITS 64
#endif
 
#include <fstream>
#include <iostream>
#include <map>
#include <string>
#include <vector>
 
#include "brains/SimInfo.hpp"
#include "restraints/Restraint.hpp"
 
namespace OpenMD {
 
  class RestWriter {
  public:
    RestWriter(SimInfo* info, const std::string& filename,
               std::vector<Restraint*> restraints);
    ~RestWriter();
 
    void writeRest(std::vector<std::map<int, Restraint::RealPair>> restInfo);
 
    void writeClosing(std::ostream& os);
 
  private:
    SimInfo* info_ {nullptr};
    std::ostream* output_;
    bool createRestFile_;
  };
}  // namespace OpenMD
 
#endif