InversePowerSeriesInteractionType.hpp

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 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
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 * [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 TYPES_INVERSEPOWERSERIESINTERACTIONTYPE_HPP
#define TYPES_INVERSEPOWERSERIESINTERACTIONTYPE_HPP
 
#include "types/NonBondedInteractionType.hpp"
 
namespace OpenMD {
  /**
   * @class InversePowerSeriesInteractionType
   *
   * InversePowerSeriesInteractionType is a sum of powers in the inverse of r:
   * \f[ V = \sum_n  c_n / r^{n} \f]
   */
  class InversePowerSeriesInteractionType : public NonBondedInteractionType {
  public:
    InversePowerSeriesInteractionType(
        std::vector<std::pair<int, RealType>> series) {
      powers.clear();
      coefficients.clear();
 
      std::vector<std::pair<int, RealType>>::iterator it;
 
      for (it = series.begin(); it != series.end(); ++it) {
        powers.push_back((*it).first);
        coefficients.push_back((*it).second);
      }
 
      setInversePowerSeries();
    }
 
    std::vector<int> getPowers() { return powers; }
    std::vector<RealType> getCoefficients() { return coefficients; }
 
  private:
    std::vector<int> powers;
    std::vector<RealType> coefficients;
  };
}  // namespace OpenMD
 
#endif