Field.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_FIELD_HPP
#define APPLICATIONS_STATICPROPS_FIELD_HPP
 
#include "applications/staticProps/StaticAnalyser.hpp"
#include "math/Vector3.hpp"
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
 
namespace OpenMD {
 
  template<class T>
  class Field : public StaticAnalyser {
  public:
    Field(SimInfo* info, const std::string& filename, const std::string& sele,
          RealType voxelSize);
 
    virtual ~Field() = default;
 
    virtual void process();
    virtual void processFrame(int frame);
    virtual void postProcess();
    virtual T getValue(StuntDouble* sd) = 0;
    virtual void writeField();
    virtual std::string writeValue(T v);
    virtual void writeVisualizationScript();
 
  protected:
    RealType getDensity(RealType dist, RealType sigma, RealType rcut);
 
    Snapshot* snap_;
    int nProcessed_;
    string selectionScript_;
    SelectionManager seleMan_;
    SelectionEvaluator evaluator_;
    bool usePeriodicBoundaryConditions_;
    RealType rcut_;
    RealType reffective_;
 
    RealType voxelSize_;
    Vector3i nBins_;
 
    std::vector<std::vector<std::vector<RealType>>> dens_;
    std::vector<std::vector<std::vector<T>>> field_;
  };
 
  class DensityField : public Field<RealType> {
  public:
    DensityField(SimInfo* info, const std::string& filename,
                 const std::string& sele1, RealType voxelSize);
 
    virtual RealType getValue(StuntDouble* sd);
  };
 
  class ChargeField : public Field<RealType> {
  public:
    ChargeField(SimInfo* info, const std::string& filename,
                const std::string& sele1, RealType voxelSize);
    virtual RealType getValue(StuntDouble* sd);
  };
 
  class SDVelocityField : public Field<Vector3d> {
  public:
    SDVelocityField(SimInfo* info, const std::string& filename,
                    const std::string& sele1, RealType voxelSize);
    virtual Vector3d getValue(StuntDouble* sd);
  };
 
  class DipoleField : public Field<Vector3d> {
  public:
    DipoleField(SimInfo* info, const std::string& filename,
                const std::string& sele1, RealType voxelSize);
    virtual Vector3d getValue(StuntDouble* sd);
  };
}  // namespace OpenMD
 
#endif