src/types/QuadraticBondType.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 QuadraticBondType.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 

#ifndef TYPES_QUADRATICBONDTYPE_HPP
#define TYPES_QUADRATICBONDTYPE_HPP

#include "types/BondType.hpp"

namespace oopse {
/**
 * @class QuadraticBondType 
 * @todo document
 */
class QuadraticBondType : public BondType {

    public:
        
        
        QuadraticBondType(double r0, double k4, double k3, double k2, double k1, double k0) 
            : BondType(r0), k4_(k4), k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
        }

        void setForceConstant(double k4, double k3, double k2, double k1, double k0) {
            k4_ = k4;
            k3_ = k3;
            k2_ = k2;
            k1_ = k1;
            k0_ = k0;

        }

        void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) {
            k4 = k4_;
            k3 = k3_;
            k2  = k2_;
            k1 = k1_;
            k0 = k0_
        }

        virtual void calcForce(double r, double& V, double& dVdr) {
            double dr =  r- r0;
            double dr2 = dr * dr;
            double dr3 = dr2 * dr;
            double dr4 = dr3 * dr;
            
            V =k0_ + k1_ * dr + k2_*dr2 + k3_*dr3 + k4_*dr4;
            dVdr = k1_ + 2.0*k2_ * dr + 3.0 * k3_*dr2 + 4.0*k4_*dr3;            
        }        
        
    private:
        double k4_;
        double k3_;
        double k2_;
        double k1_;
        double k0_;

};

}//end namespace oopse
#endif //TYPES_QUADRATICBONDTYPE_HPP
Revision:	1756
Committed:	Thu Nov 18 23:26:27 2004 UTC (19 years, 9 months ago) by tim
File size:	2660 byte(s)
Log Message:	adding DUFF parser
#	User	Rev	Content
1	tim	1748	/*
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	tim	1750	* @file QuadraticBondType.hpp
28	tim	1748	* @author tlin
29			* @date 11/01/2004
30			* @version 1.0
31			*/
32
33	tim	1750	#ifndef TYPES_QUADRATICBONDTYPE_HPP
34			#define TYPES_QUADRATICBONDTYPE_HPP
35	tim	1748
36	tim	1750	#include "types/BondType.hpp"
37	tim	1748
38			namespace oopse {
39			/**
40	tim	1750	* @class QuadraticBondType
41	tim	1748	* @todo document
42			*/
43	tim	1750	class QuadraticBondType : public BondType {
44	tim	1748
45			public:
46
47	tim	1756
48			QuadraticBondType(double r0, double k4, double k3, double k2, double k1, double k0)
49			: BondType(r0), k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){
50	tim	1748	}
51
52	tim	1756	void setForceConstant(double k4, double k3, double k2, double k1, double k0) {
53			k4_ = k4;
54			k3_ = k3;
55	tim	1748	k2_ = k2;
56	tim	1756	k1_ = k1;
57			k0_ = k0;
58
59	tim	1748	}
60
61	tim	1756	void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) {
62			k4 = k4_;
63			k3 = k3_;
64	tim	1748	k2 = k2_;
65	tim	1756	k1 = k1_;
66			k0 = k0_
67	tim	1748	}
68
69	tim	1750	virtual void calcForce(double r, double& V, double& dVdr) {
70			double dr = r- r0;
71			double dr2 = dr * dr;
72			double dr3 = dr2 * dr;
73			double dr4 = dr3 * dr;
74	tim	1748
75	tim	1756	V =k0_ + k1_ * dr + k2_dr2 + k3_dr3 + k4_*dr4;
76			dVdr = k1_ + 2.0k2_ dr + 3.0 * k3_dr2 + 4.0k4_*dr3;
77			}
78	tim	1748
79			private:
80	tim	1756	double k4_;
81			double k3_;
82	tim	1748	double k2_;
83	tim	1756	double k1_;
84			double k0_;
85	tim	1748
86			};
87
88			}//end namespace oopse
89	tim	1750	#endif //TYPES_QUADRATICBONDTYPE_HPP