| 1 |
/* |
| 2 |
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
| 3 |
* |
| 4 |
* Contact: oopse@oopse.org |
| 5 |
* |
| 6 |
* This program is free software; you can redistribute it and/or |
| 7 |
* modify it under the terms of the GNU Lesser General Public License |
| 8 |
* as published by the Free Software Foundation; either version 2.1 |
| 9 |
* of the License, or (at your option) any later version. |
| 10 |
* All we ask is that proper credit is given for our work, which includes |
| 11 |
* - but is not limited to - adding the above copyright notice to the beginning |
| 12 |
* of your source code files, and to any copyright notice that you may distribute |
| 13 |
* with programs based on this work. |
| 14 |
* |
| 15 |
* This program is distributed in the hope that it will be useful, |
| 16 |
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
| 17 |
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
| 18 |
* GNU Lesser General Public License for more details. |
| 19 |
* |
| 20 |
* You should have received a copy of the GNU Lesser General Public License |
| 21 |
* along with this program; if not, write to the Free Software |
| 22 |
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
| 23 |
* |
| 24 |
*/ |
| 25 |
|
| 26 |
/** |
| 27 |
* @file PolynomialTorsionType.hpp |
| 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 |
#include "math/Polynomial.hpp" |
| 37 |
#include "types/TorsionType.hpp" |
| 38 |
|
| 39 |
namespace oopse { |
| 40 |
|
| 41 |
/** |
| 42 |
* @class PolynomialTorsionType PolynomialTorsionType.hpp "types/PolynomialTorsionType.hpp" |
| 43 |
* @todo documentation |
| 44 |
*/ |
| 45 |
class PolynomialTorsionType : public TorsionType{ |
| 46 |
|
| 47 |
public: |
| 48 |
PolynomialTorsionType() {} |
| 49 |
|
| 50 |
double getCoefficient(int power) { |
| 51 |
return polynomial_.getCoefficient(power); |
| 52 |
} |
| 53 |
|
| 54 |
void addCoefficient(int power, double coefficient) { |
| 55 |
polynomial_.addCoefficient(power, coefficient); |
| 56 |
} |
| 57 |
|
| 58 |
void setCoefficient(int power, double coefficient) { |
| 59 |
polynomial_.setCoefficient(power, coefficient); |
| 60 |
} |
| 61 |
|
| 62 |
void setPolynomial(const DoublePolynomial& p) { |
| 63 |
polynomial_ = p; |
| 64 |
} |
| 65 |
|
| 66 |
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) { |
| 67 |
V = polynomial_.evaluate(cosPhi); |
| 68 |
double dVdcosPhi = polynomial_.evaluateDerivative(cosPhi); |
| 69 |
dVdPhi = - dVdcosPhi * sinPhi; |
| 70 |
} |
| 71 |
|
| 72 |
friend std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& pbt); |
| 73 |
|
| 74 |
private: |
| 75 |
|
| 76 |
DoublePolynomial polynomial_; |
| 77 |
}; |
| 78 |
|
| 79 |
std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) { |
| 80 |
DoublePolynomial::const_iterator i; |
| 81 |
|
| 82 |
i = ptt.polynomial_.begin(); |
| 83 |
|
| 84 |
if (i == ptt.polynomial_.end()) { |
| 85 |
os << "This Polynomial contains nothing" << std::endl; |
| 86 |
return os; |
| 87 |
} |
| 88 |
|
| 89 |
os << "This Polynomial contains below terms:" << std::endl; |
| 90 |
|
| 91 |
while(true){ |
| 92 |
os << i->second << "*" << "(cosPhi)" << "^" << i->first; |
| 93 |
|
| 94 |
if (++i == ptt.polynomial_.end()) { |
| 95 |
//if we reach the end of the polynomial pair, write out a newline and then escape the loop |
| 96 |
os << std::endl; |
| 97 |
break; |
| 98 |
} else { |
| 99 |
//otherwise, write out a "+" |
| 100 |
os << " + "; |
| 101 |
} |
| 102 |
} |
| 103 |
|
| 104 |
os << std::endl; |
| 105 |
return os; |
| 106 |
} |
| 107 |
|
| 108 |
|
| 109 |
} //end namespace oopse |
| 110 |
#endif //TYPES_POLYNOMIALBONDTYPE_HPP |
| 111 |
|
