KirkwoodBuff.hpp

/*
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 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
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 * 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 APPLICATIONS_STATICPROPS_KIRKWOODBUFF_HPP
#define APPLICATIONS_STATICPROPS_KIRKWOODBUFF_HPP
 
#include "applications/staticProps/MultiComponentRDF.hpp"
 
namespace OpenMD {
 
  class KirkwoodBuff : public MultiComponentRDF {
  public:
    KirkwoodBuff(SimInfo* info, const std::string& filename,
                 const std::string& sele1, const std::string& sele2,
                 RealType len, unsigned int nrbins);
 
    unsigned int getNRBins() const { return nRBins_; }
    RealType getLength() const { return len_; }
 
  private:
    virtual void initializeHistograms();
    virtual void collectHistograms(StuntDouble* sd1, StuntDouble* sd2,
                                   int pairIndex);
    virtual void processHistograms();
    virtual void postProcess();
 
    virtual void writeRdf();
 
    RealType len_;
    unsigned int nRBins_;
    RealType deltaR_;
    RealType meanVol_;
 
    std::vector<std::vector<int>> histograms_;
    std::vector<std::vector<RealType>> gofrs_;
    std::vector<std::vector<RealType>> gCorr_;
    std::vector<std::vector<RealType>> G_;
  };
}  // namespace OpenMD
 
#endif