PolynomialInversionType.hpp

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 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 */
 
/**
 * @file PolynomialInversionType.hpp
 * @author teng lin
 * @date  11/16/2004
 * @version 1.0
 */
 
#ifndef TYPES_POLYNOMIALINVERSIONTYPE_HPP
#define TYPES_POLYNOMIALINVERSIONTYPE_HPP
 
#include "math/Polynomial.hpp"
#include "types/InversionType.hpp"
 
namespace OpenMD {
 
  /**
   * @class PolynomialInversionType PolynomialInversionType.hpp
   * "types/PolynomialInversionType.hpp"
   * @todo documentation
   */
  class PolynomialInversionType : public InversionType {
  public:
    PolynomialInversionType() { /* polynomial_ = new DoublePolynomial(); */
    }
 
    RealType getCoefficient(int power) {
      return polynomial_.getCoefficient(power);
    }
 
    void addCoefficient(int power, RealType coefficient) {
      polynomial_.addCoefficient(power, coefficient);
    }
 
    void setCoefficient(int power, RealType coefficient) {
      polynomial_.setCoefficient(power, coefficient);
    }
 
    void setPolynomial(DoublePolynomial p) { polynomial_ = p; }
 
    virtual InversionKey getKey() { return itCosAngle; }
 
    virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdCosPhi) {
      V         = polynomial_.evaluate(cosPhi);
      dVdCosPhi = polynomial_.evaluateDerivative(cosPhi);
    }
 
    // friend std::ostream& operator <<(std::ostream& os,
    // PolynomialInversionType& pit);
  private:
    DoublePolynomial polynomial_;
  };
 
  /*
    std::ostream& operator <<(std::ostream& os, PolynomialInversionType& ptt) {
    DoublePolynomial::const_iterator i;
 
    i = ptt.polynomial_.begin();
 
    if (i == ptt.polynomial_.end()) {
      os << "This Polynomial contains nothing" << std::endl;
      return os;
    }
 
     os << "This Polynomial contains below terms:" << std::endl;
 
     while(true){
     os << i->second << "*" << "(cosPhi)" << "^" << i->first;
 
      if (++i == ptt.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 << " + ";
      }
    }
 
     os << std::endl;
     return os;
     }
  */
 
}  // namespace OpenMD
 
#endif  // TYPES_POLYNOMIALINVERSIONTYPE_HPP