ZConsReader.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_ZCONSREADER_HPP
#define IO_ZCONSREADER_HPP
 
#include <fstream>
#include <string>
#include <vector>
 
#include "brains/SimInfo.hpp"
#include "constraints/ZconsStruct.hpp"
 
namespace OpenMD {
 
  /**
   * @class ZConsReader
   * @todo document
   */
  class ZConsReader {
  public:
    ZConsReader(SimInfo* info);
 
    void readNextFrame();
    bool hasNextFrame();
    size_t getNZMols() { return allZmols_.size(); }
    size_t getNFixedZmols() { return fixedZmolData_.size(); }
    const std::vector<ZconsData>& getFixedZMolData() { return fixedZmolData_; }
    RealType getCurTime() { return curTime_; }
 
  private:
    std::ifstream istream_;
    SimInfo* info_ {nullptr};
    std::vector<int> allZmols_;
    RealType curTime_;
    std::vector<ZconsData> fixedZmolData_;
    const static int MAXBUFFERSIZE = 2000;
  };
}  // namespace OpenMD
 
#endif