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root/group/branches/new_design/OOPSE-3.0/src/types/PolynomialTorsionType.hpp
Revision: 1746
Committed: Wed Nov 17 06:37:56 2004 UTC (19 years, 9 months ago) by tim
File size: 3299 byte(s)
Log Message:
add  PolynomialBondType, PolynomialBendType, PolynomialTorsionType, HarmonicBendType and CharmmTorsionType. Need to refine the design and add document for them

File Contents

# User Rev Content
1 tim 1746 /*
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
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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     namespace oopse {
37    
38     #include "math/Polynomial.hpp"
39     #include "types/TorsionType.hpp"
40     /**
41     * @class PolynomialTorsionType PolynomialTorsionType.hpp "types/PolynomialTorsionType.hpp"
42     * @todo documentation
43     */
44     class PolynomialTorsionType : public TorsionType{
45    
46     public:
47     PolynomialTorsionType() {}
48     PolynomialTorsionType(double r0, const std::vector<int>& power,
49     const std::vector<double>& coeff) : BondType(r0){
50     }
51    
52     void setCoefficient(int power, double coefficient) {
53     polynomial_.setCoefficient(power, coefficient);
54     }
55    
56     double getCoefficient(int power) {
57     return polynomial_.getCoefficient(power);
58     }
59    
60     virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) {
61     V = polynomial_.evaluate(cosPhi);
62     double dVdcosPhi = polynomial_.evaluateDerivative(cosPhi);
63     dVdPhi = - dVdcosPhi * sinPhi;
64     }
65    
66     friend std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& pbt);
67    
68     private:
69    
70     DoublePolynomial polynomial_;
71     };
72    
73     std::ostream& operator <<(std::ostream& os, PolynomialTorsionType& ptt) {
74     typename DoublePolynomial::PolynomialIterator i;
75    
76     i = ptt.polynomial_.begin();
77    
78     if (i == ptt.polynomial_.end()) {
79     os << "This Polynomial contains nothing" << std::endl;
80     return os;
81     }
82    
83     os << "This Polynomial contains below terms:" << std::endl;
84    
85     while(true){
86     os << i->second << "*" << "(cosPhi)" << "^" << i->first;
87    
88     if (++i == ptt.polynomial_.end()) {
89     //if we reach the end of the polynomial pair, write out a newline and then escape the loop
90     os << std::endl;
91     break;
92     } else {
93     //otherwise, write out a "+"
94     os << " + ";
95     }
96     }
97    
98     os << std::endl;
99     return os;
100     }
101    
102    
103     } //end namespace oopse
104     #endif //TYPES_POLYNOMIALBONDTYPE_HPP
105