ContactAngle1.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_SEQUENTIALPROPS_CONTACTANGLE1_HPP
#define APPLICATIONS_SEQUENTIALPROPS_CONTACTANGLE1_HPP
 
#include "applications/sequentialProps/SequentialAnalyzer.hpp"
 
using namespace std;
namespace OpenMD {
 
  /// Calculates the contact angle of a droplet with a surface
  /// using a spherical cap approximation for the droplet.
 
  /**  The position of the spherical cap relative to the surface plane
       is determined by the center-of-mass position of the selection,
       and this method assumes a uniform density in the droplet.  The
       angle of intersection between the surface of the spherical cap
       and the plane defines the contact angle, which is related to
       the center of mass height by:
 
       \f$ z_\mathrm{cm} = (2)^{-4/3} R_0 \left(
       \frac{1-\cos\theta}{2+\cos\theta}\right)^{1/3}
       \frac{3+\cos\theta}{2+\cos\theta} \f$
 
       where \f$z_\mathrm{cm}\f$ is measured relative to the planar
       surface, and \f$R_0\f$ is the radius of the free spherical
       droplet.
 
       This method was first proposed in:
 
       J. Hautman and M.L. Klein, Phys. Rev. Lett. 67(13), 1763 (1991).
       DOI: 10.1103/PhysRevLett.67.1763
 
       This Analyzer requires statement of the reference height of the
       solid surface, solidZ, and \f$R_0\f$, the dropletRadius.
 
  */
  class ContactAngle1 : public SequentialAnalyzer {
  public:
    ContactAngle1(SimInfo* info, const std::string& filename,
                  const std::string& sele1, const std::string& sele2,
                  RealType solidZ, RealType dropletRadius);
 
    virtual void doFrame(int frame);
 
  private:
    RealType solidZ_;
    RealType dropletRadius_;
  };
}  // namespace OpenMD
 
#endif