AngleR.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_ANGLER_HPP
#define APPLICATIONS_STATICPROPS_ANGLER_HPP
 
#include "applications/staticProps/RadialDistrFunc.hpp"
 
using namespace std;
namespace OpenMD {
 
  class AngleR : public StaticAnalyser {
  public:
    AngleR(SimInfo* info, const string& filename, const string& sele1,
           RealType len, int nrbins);
    AngleR(SimInfo* info, const string& filename, const string& sele1,
           const string& sele2, RealType len, int nrbins);
    AngleR(SimInfo* info, const string& filename, const string& sele,
           const int seleOffset, RealType len, int nrbins);
    AngleR(SimInfo* info, const string& filename, const string& sele,
           const int seleOffset, const int seleOffset2, RealType len,
           int nrbins);
 
    int getNRBins() { return nRBins_; }
 
    RealType getLength() { return len_; }
 
    virtual void process();
 
  private:
    void processHistogram();
    void writeAngleR();
 
    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 len_;
    int nRBins_;
    RealType deltaR_;
 
    std::vector<RealType> histogram_;
    std::vector<RealType> avgAngleR_;
    std::vector<int> count_;
  };
}  // namespace OpenMD
 
#endif