| 25 |
|
|
| 26 |
|
/** |
| 27 |
|
* @file PolynomialBondType.hpp |
| 28 |
< |
* @author tlin |
| 29 |
< |
* @date 11/01/2004 |
| 28 |
> |
* @author teng lin |
| 29 |
> |
* @date 11/16/2004 |
| 30 |
|
* @version 1.0 |
| 31 |
|
*/ |
| 32 |
|
|
| 33 |
|
#ifndef TYPES_POLYNOMIALBONDTYPE_HPP |
| 34 |
|
#define TYPES_POLYNOMIALBONDTYPE_HPP |
| 35 |
|
|
| 36 |
+ |
|
| 37 |
+ |
#include "math/Polynomial.hpp" |
| 38 |
+ |
#include "types/BondType.hpp" |
| 39 |
+ |
|
| 40 |
|
namespace oopse { |
| 41 |
|
|
| 42 |
+ |
/** |
| 43 |
+ |
* @class PolynomialBondType PolynomialBondType.hpp "types/PolynomialBondType.hpp" |
| 44 |
+ |
* @todo documentation |
| 45 |
+ |
*/ |
| 46 |
|
class PolynomialBondType : public BondType{ |
| 47 |
|
|
| 48 |
|
public: |
| 49 |
< |
PolynomialBondType(); |
| 49 |
> |
PolynomialBondType() {} |
| 50 |
> |
PolynomialBondType(double r0, const std::vector<int>& power, |
| 51 |
> |
const std::vector<double>& coeff) : BondType(r0){ |
| 52 |
> |
} |
| 53 |
|
|
| 54 |
< |
void calcForce(double r, double & V, double & dVdr) = 0; |
| 54 |
> |
void setCoefficient(int power, double coefficient) { |
| 55 |
> |
polynomial_.setCoefficient(power, coefficient); |
| 56 |
> |
} |
| 57 |
> |
|
| 58 |
> |
double getCoefficient(int power) { |
| 59 |
> |
return polynomial_.getCoefficient(power); |
| 60 |
> |
} |
| 61 |
|
|
| 62 |
+ |
void calcForce(double r, double & V, double & dVdr) { |
| 63 |
+ |
double delta = r - r0; |
| 64 |
+ |
V = polynomial_.evaluate(delta); |
| 65 |
+ |
dVdr = polynomial_.evaluateDerivative(delta); |
| 66 |
+ |
|
| 67 |
+ |
} |
| 68 |
+ |
|
| 69 |
+ |
friend std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt); |
| 70 |
+ |
|
| 71 |
|
private: |
| 72 |
|
|
| 73 |
+ |
DoublePolynomial polynomial_; |
| 74 |
|
}; |
| 75 |
|
|
| 76 |
+ |
std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt) { |
| 77 |
+ |
typename DoublePolynomial::PolynomialIterator i; |
| 78 |
|
|
| 79 |
+ |
i = pbt.polynomial_.begin(); |
| 80 |
+ |
|
| 81 |
+ |
if (i == pbt.polynomial_.end()) { |
| 82 |
+ |
os << "This PolynomialBondType contains nothing" << std::endl; |
| 83 |
+ |
return os; |
| 84 |
+ |
} |
| 85 |
+ |
|
| 86 |
+ |
os << "This PolynomialBondType contains below terms:" << std::endl; |
| 87 |
+ |
|
| 88 |
+ |
while(true){ |
| 89 |
+ |
os << i->second << "*" << "(r - " << pbt.getEquilibriumBondLength() << ")" << "^" << i->first; |
| 90 |
+ |
|
| 91 |
+ |
if (++i == pbt.polynomial_.end()) { |
| 92 |
+ |
//if we reach the end of the polynomial pair, write out a newline and then escape the loop |
| 93 |
+ |
os << std::endl; |
| 94 |
+ |
break; |
| 95 |
+ |
} else { |
| 96 |
+ |
//otherwise, write out a "+" |
| 97 |
+ |
os << " + "; |
| 98 |
+ |
} |
| 99 |
+ |
} |
| 100 |
+ |
|
| 101 |
+ |
return os; |
| 102 |
+ |
} |
| 103 |
+ |
|
| 104 |
+ |
|
| 105 |
|
} //end namespace oopse |
| 106 |
< |
#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
| 106 |
> |
#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
