ApproximateModel.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 HYDRODYNAMICS_APPROXIMATEMODEL_HPP
#define HYDRODYNAMICS_APPROXIMATEMODEL_HPP
 
#include <vector>
 
#include "hydrodynamics/HydrodynamicsModel.hpp"
#include "math/DynamicRectMatrix.hpp"
#include "math/SquareMatrix3.hpp"
#include "math/Triangle.hpp"
#include "math/Vector3.hpp"
 
namespace OpenMD {
 
  struct HydrodynamicsElement {
    Vector3d pos;  // minimally, this is all we need
    std::string name;
    RealType radius;  // for Bead models
    Triangle t;       // for BoundaryElement model
    RealType mass;    // for center of mass calculation only
  };
 
  class Shape;
  class ApproximateModel : public HydrodynamicsModel {
  public:
    ApproximateModel();
 
    virtual void setShape(Shape* shape);
    virtual HydroProp* calcHydroProps(RealType viscosity);
 
    virtual std::size_t assignElements()                  = 0;
    virtual void checkElement(std::size_t i)              = 0;
    virtual void writeElements(std::ostream& os)          = 0;
    virtual Mat3x3d interactionTensor(std::size_t i, std::size_t j,
                                      RealType viscosity) = 0;
 
    virtual RealType volumeCorrection() { return 0.0; }
 
  protected:
    std::vector<HydrodynamicsElement> elements_;
  };
}  // namespace OpenMD
 
#endif