P2R.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 APPLICATIONS_STATICPROPS_P2R_HPP
#define APPLICATIONS_STATICPROPS_P2R_HPP
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
using namespace std;
namespace OpenMD {
 
  class P2R : public StaticAnalyser {
  public:
    P2R(SimInfo* info, const string& filename, const string& sele1,
        unsigned int nbins);
    P2R(SimInfo* info, const string& filename, const string& sele1,
        const string& sele2, unsigned int nbins);
    P2R(SimInfo* info, const string& filename, const string& sele,
        const int seleOffset, unsigned int nbins);
    P2R(SimInfo* info, const string& filename, const string& sele,
        const int seleOffset, const int seleOffset2, unsigned int nbins);
 
    virtual void process();
 
  protected:
    void processHistogram();
    void writeP2R();
 
    Snapshot* currentSnapshot_;
 
    bool doVect_;
    bool doOffset_;
    bool doOffset2_;
    string selectionScript1_;
    string selectionScript2_;
    SelectionManager seleMan1_;
    SelectionManager seleMan2_;
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;
    int seleOffset_ {};
    int seleOffset2_ {};
 
    int nProcessed_ {};
 
    RealType P2_ {};
    int count_ {};
  };
 
  class P2Z : public P2R {
  public:
    P2Z(SimInfo* info, const string& filename, const string& sele1,
        unsigned int nbins, int axis);
    P2Z(SimInfo* info, const string& filename, const string& sele1,
        const string& sele2, unsigned int nbins, int axis);
    P2Z(SimInfo* info, const string& filename, const string& sele,
        const int seleOffset, unsigned int nbins, int axis);
    P2Z(SimInfo* info, const string& filename, const string& sele,
        const int seleOffset, const int seleOffset2, unsigned int nbins,
        int axis);
 
    virtual void process();
 
  private:
    int axis_;
    std::string axisLabel_;
  };
 
}  // namespace OpenMD
 
#endif