StatWriter.hpp

/*
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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_STATWRITER_HPP
#define IO_STATWRITER_HPP
 
#include "brains/Stats.hpp"
#include "utils/CaseConversion.hpp"
#include "utils/StringTokenizer.hpp"
#include "utils/simError.h"
 
namespace OpenMD {
 
  /**
   * @class StatWriter StatWriter.hpp "io/StatWriter.hpp"
   * @brief A configurable Statistics Writer
   */
  class StatWriter {
  public:
    StatWriter(const std::string& filename, Stats* stats);
    ~StatWriter();
 
    void writeStat();
    void writeStatReport();
    void setReportFileName(const std::string& rfn) { reportFileName_ = rfn; }
 
  private:
    void writeTitle();
    void writeReal(int i);
    void writeVector(int i);
    void writePotVec(int i);
    void writeMatrix(int i);
    void writeArray(int i);
 
    std::ofstream statfile_;
    std::ofstream reportfile_;
    std::string reportFileName_;
    std::string version;
    Stats* stats_;
  };
}  // namespace OpenMD
 
#endif