MultiComponentRDF.hpp

/*
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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
#ifndef APPLICATIONS_STATICPROPS_MULTICOMPONENTRDF_HPP
#define APPLICATIONS_STATICPROPS_MULTICOMPONENTRDF_HPP
 
#include <string>
#include <vector>
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "utils/Constants.hpp"
 
namespace OpenMD {
 
  /**
   * @class MultiComponentRDF
   * @brief Multi-Component Radial Distribution Function
   */
  class MultiComponentRDF : public StaticAnalyser {
  public:
    MultiComponentRDF(SimInfo* info, const std::string& filename,
                      const std::string& sele1, const std::string& sele2,
                      unsigned int nbins);
 
    void process();
 
    enum PairIndicies { OneOne, OneTwo, TwoTwo, MaxPairs };
 
  protected:
    virtual void preProcess() {}
    virtual void postProcess() {}
 
    virtual void processNonOverlapping(SelectionManager& sman1,
                                       SelectionManager& sman2, int pairIndex);
    virtual void processOverlapping(SelectionManager& sman, int pairIndex);
 
    std::vector<int> getNPairs() const { return nPairs_; }
 
    int getNSelected1() const { return nSelected1_; }
    int getNSelected2() const { return nSelected2_; }
 
    Snapshot* currentSnapshot_;
 
    std::string selectionScript1_;
    std::string selectionScript2_;
    int nProcessed_;
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;
 
    SelectionManager seleMan1_;
    SelectionManager seleMan2_;
    SelectionManager sele1_minus_common_;
    SelectionManager sele2_minus_common_;
    SelectionManager common_;
 
  private:
    void calcNPairs();
 
    virtual void initializeHistograms() {}
    virtual void collectHistograms(StuntDouble* sd1, StuntDouble* sd2,
                                   int pairIndex) = 0;
    virtual void processHistograms() {}
 
    virtual void validateSelection1(SelectionManager&) {}
    virtual void validateSelection2(SelectionManager&) {}
    virtual void writeRdf() = 0;
 
    std::vector<int> nPairs_;
    int nSelected1_;
    int nSelected2_;
  };
}  // namespace OpenMD
 
#endif