PolynomialBendType.hpp

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 * [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).
 */
 
/**
 * @file PolynomialBendType.hpp
 * @author    teng lin
 * @date  11/16/2004
 * @version 1.0
 */
 
#ifndef TYPES_POLYNOMIALBENDTYPE_HPP
#define TYPES_POLYNOMIALBENDTYPE_HPP
 
#include <iostream>
 
#include "math/Polynomial.hpp"
#include "types/BendType.hpp"
 
namespace OpenMD {
 
  /**
   * @class PolynomialBendType PolynomialBendType.hpp
   * "types/PolynomialBendType.hpp"
   * @todo documentation
   */
  class PolynomialBendType : public BendType {
  public:
    PolynomialBendType(RealType theta) : BendType(theta) {}
 
    void setCoefficient(int power, RealType coefficient) {
      polynomial_.setCoefficient(power, coefficient);
    }
 
    RealType getCoefficient(int power) {
      return polynomial_.getCoefficient(power);
    }
 
    void calcForce(RealType theta, RealType& V, RealType& dVdr) {
      RealType delta = theta - theta0_;
      V              = polynomial_.evaluate(delta);
      dVdr           = polynomial_.evaluateDerivative(delta);
    }
 
    friend std::ostream& operator<<(std::ostream& os, PolynomialBendType& pbt);
 
  private:
    DoublePolynomial polynomial_;
  };
 
  std::ostream& operator<<(std::ostream& os, PolynomialBendType& pbt) {
    DoublePolynomial::const_iterator i;
 
    i = pbt.polynomial_.begin();
 
    if (i == pbt.polynomial_.end()) {
      os << "This PolynomialBendType contains nothing" << std::endl;
      return os;
    }
 
    os << "This PolynomialBendType contains below terms:" << std::endl;
 
    while (true) {
      os << i->second << "*"
         << "(theta - " << pbt.getTheta() << ")"
         << "^" << i->first;
 
      if (++i == pbt.polynomial_.end()) {
        // If we reach the end of the polynomial pair, write out a
        // newline and then escape the loop
        os << std::endl;
        break;
      } else {
        // otherwise, write out a "+"
        os << " + ";
      }
    }
    return os;
  }
}  // namespace OpenMD
 
#endif  // TYPES_POLYNOMIALBENDTYPE_HPP