pAngle.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_PANGLE_HPP
#define APPLICATIONS_STATICPROPS_PANGLE_HPP
 
#include <string>
#include <vector>
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
using namespace std;
namespace OpenMD {
 
  class pAngle : public StaticAnalyser {
  public:
    pAngle(SimInfo* info, const string& filename, const string& sele1,
           int nzbins);
    pAngle(SimInfo* info, const string& filename, const string& sele1,
           const string& sele2, int nzbins);
    pAngle(SimInfo* info, const string& filename, const string& sele,
           const int seleOffset, int nzbins);
    pAngle(SimInfo* info, const string& filename, const string& sele,
           const int seleOffset, const int seleOffset2, int nzbins);
 
    int getNThetaBins() { return nThetaBins_; }
 
    virtual void process();
 
  private:
    void processHistogram();
    void writeProbs();
 
    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_;
    int nThetaBins_;
    vector<int> count_;
    vector<RealType> histogram_;
  };
}  // namespace OpenMD
 
#endif