src/types/PolynomialBondType.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

/**
 * @file PolynomialBondType.hpp
 * @author    teng lin
 * @date  11/16/2004
 * @version 1.0
 */ 

#ifndef TYPES_POLYNOMIALBONDTYPE_HPP
#define TYPES_POLYNOMIALBONDTYPE_HPP


#include "math/Polynomial.hpp"
#include "types/BondType.hpp"

namespace oopse {

/**
 * @class PolynomialBondType PolynomialBondType.hpp "types/PolynomialBondType.hpp"
 * @todo documentation
 */
class PolynomialBondType : public BondType{

    public:
        PolynomialBondType() {}
        PolynomialBondType(double r0, const std::vector<int>& power, 
            const std::vector<double>& coeff) : BondType(r0){
        }

        void setCoefficient(int power, double coefficient) {
            polynomial_.setCoefficient(power, coefficient);
        }

        double getCoefficient(int power) {
            return polynomial_.getCoefficient(power);
        }
        
        void calcForce(double r, double & V, double & dVdr) {
            double delta = r - r0;
            V = polynomial_.evaluate(delta);
            dVdr = polynomial_.evaluateDerivative(delta);

        }

        friend std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt);
        
    private:
        
        DoublePolynomial polynomial_;
};

std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt) {
    typename DoublePolynomial::PolynomialIterator i;

    i = pbt.polynomial_.begin();
    
    if (i == pbt.polynomial_.end()) {
        os << "This PolynomialBondType contains nothing" << std::endl;
        return os;
    }

    os << "This PolynomialBondType contains below terms:" << std::endl;    
    
    while(true){
        os << i->second << "*" << "(r - " << pbt.getEquilibriumBondLength() << ")" << "^" << 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;
}


} //end namespace oopse
#endif //TYPES_POLYNOMIALBONDTYPE_HPP
Revision:	1798
Committed:	Tue Nov 30 03:32:12 2004 UTC (19 years, 9 months ago) by tim
File size:	3250 byte(s)
Log Message:	#inlcude statement can not be embedded
#	User	Rev	Content
1	tim	1745	/*
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 PolynomialBondType.hpp
28	tim	1746	* @author teng lin
29			* @date 11/16/2004
30	tim	1745	* @version 1.0
31			*/
32
33			#ifndef TYPES_POLYNOMIALBONDTYPE_HPP
34			#define TYPES_POLYNOMIALBONDTYPE_HPP
35
36
37	tim	1746	#include "math/Polynomial.hpp"
38			#include "types/BondType.hpp"
39	tim	1798
40			namespace oopse {
41
42	tim	1746	/**
43			* @class PolynomialBondType PolynomialBondType.hpp "types/PolynomialBondType.hpp"
44			* @todo documentation
45			*/
46	tim	1745	class PolynomialBondType : public BondType{
47
48			public:
49	tim	1746	PolynomialBondType() {}
50			PolynomialBondType(double r0, const std::vector<int>& power,
51			const std::vector<double>& coeff) : BondType(r0){
52			}
53	tim	1745
54	tim	1746	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	tim	1745
62	tim	1746	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	tim	1745	private:
72
73	tim	1746	DoublePolynomial polynomial_;
74	tim	1745	};
75
76	tim	1746	std::ostream& operator <<(std::ostream& os, PolynomialBondType& pbt) {
77			typename DoublePolynomial::PolynomialIterator i;
78	tim	1745
79	tim	1746	i = pbt.polynomial_.begin();
80
81			if (i == pbt.polynomial_.end()) {
82	tim	1747	os << "This PolynomialBondType contains nothing" << std::endl;
83	tim	1746	return os;
84			}
85
86	tim	1747	os << "This PolynomialBondType contains below terms:" << std::endl;
87	tim	1746
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	tim	1745	} //end namespace oopse
106	tim	1746	#endif //TYPES_POLYNOMIALBONDTYPE_HPP