HBondRvol.hpp

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 * [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 APPLICATIONS_STATICPROPS_HBONDRVOL_HPP
#define APPLICATIONS_STATICPROPS_HBONDRVOL_HPP
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
namespace OpenMD {
 
  /**
   * @class HBondRvol
   * @brief Hydrogen Bonding density binned by r
   *
   * Computes hydrogen bonding density
   *
   */
  class HBondRvol : public StaticAnalyser {
  public:
    HBondRvol(SimInfo* info, const std::string& filename,
              const std::string& sele1, const std::string& sele2,
              const std::string& sele3, double rCut, RealType len,
              double thetaCut, int nrbins);
 
    virtual void process();
 
  private:
    void writeDensityR();
 
    Snapshot* currentSnapshot_;
 
    std::string selectionScript1_;
    SelectionManager seleMan1_;
    SelectionEvaluator evaluator1_;
 
    std::string selectionScript2_;
    SelectionManager seleMan2_;
    SelectionEvaluator evaluator2_;
 
    std::string selectionScript3_;
    SelectionManager seleMan3_;
    SelectionEvaluator evaluator3_;
 
    ForceField* ff_;
    RealType len_;
    RealType rCut_;
    RealType deltaR_;
    RealType thetaCut_;
    int frameCounter_;
    int nBins_;
    std::vector<RealType> sliceQ_;
    std::vector<int> sliceCount_;
    std::vector<int> binvol_;
    std::vector<int> nHBonds_;
    std::vector<int> nDonor_;
    std::vector<int> nAcceptor_;
    int nSelected_;
  };
 
}  // namespace OpenMD
 
#endif