src/types/QuarticTorsionType.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
/**
 * @file QuarticTorsionType.hpp
 * @author    tlin
 * @date  11/01/2004
 * @version 1.0
 */ 

#ifndef TYPES_QUARTICTORSIONTYPE_HPP
#define TYPES_QUARTICTORSIONTYPE_HPP

#include "types/TorsionType.hpp"

namespace oopse {
  /**
   * @class QuarticTorsionType 
   * @todo document
   */
  class QuarticTorsionType : public TorsionType {

  public:
        
        
    QuarticTorsionType(double k4, double k3, double k2, double k1, double k0) 
      : 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 cosPhi, double& V, double& dVdcosPhi){ 
      double cosPhi2 = cosPhi * cosPhi;
      double cosPhi3 = cosPhi2 * cosPhi;
      double cosPhi4 = cosPhi3 * cosPhi;
            
      V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3 + k4_*cosPhi4;
      dVdcosPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2 + 4.0*k4_*cosPhi3;            
    }        
        
  private:
    double k4_;
    double k3_;
    double k2_;
    double k1_;
    double k0_;

  };

}//end namespace oopse
#endif //TYPES_QUADRATICTORSIONTYPE_HPP

Revision:	2448
Committed:	Wed Nov 16 23:10:02 2005 UTC (18 years, 7 months ago) by tim
File size:	3490 byte(s)
Log Message:	OptionSectionParser get compiled
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			/**
43			* @file QuarticTorsionType.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49			#ifndef TYPES_QUARTICTORSIONTYPE_HPP
50			#define TYPES_QUARTICTORSIONTYPE_HPP
51
52			#include "types/TorsionType.hpp"
53
54			namespace oopse {
55	gezelter	2204	/**
56			* @class QuarticTorsionType
57			* @todo document
58			*/
59			class QuarticTorsionType : public TorsionType {
60	gezelter	1930
61	gezelter	2204	public:
62	gezelter	1930
63
64	gezelter	2204	QuarticTorsionType(double k4, double k3, double k2, double k1, double k0)
65			: k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){
66			}
67	gezelter	1930
68	gezelter	2204	void setForceConstant(double k4, double k3, double k2, double k1, double k0) {
69			k4_ = k4;
70			k3_ = k3;
71			k2_ = k2;
72			k1_ = k1;
73			k0_ = k0;
74	gezelter	1930
75	gezelter	2204	}
76	gezelter	1930
77	gezelter	2204	void getForceConstant(double& k4, double& k3, double& k2, double& k1, double& k0) {
78			k4 = k4_;
79			k3 = k3_;
80			k2 = k2_;
81			k1 = k1_;
82			k0 = k0_;
83			}
84	gezelter	1930
85	tim	2448	virtual void calcForce(double cosPhi, double& V, double& dVdcosPhi){
86	gezelter	2204	double cosPhi2 = cosPhi * cosPhi;
87			double cosPhi3 = cosPhi2 * cosPhi;
88			double cosPhi4 = cosPhi3 * cosPhi;
89	gezelter	1930
90	gezelter	2204	V =k0_ + k1_ * cosPhi + k2_cosPhi2 + k3_cosPhi3 + k4_*cosPhi4;
91	tim	2448	dVdcosPhi = k1_ + 2.0k2_ cosPhi + 3.0 * k3_cosPhi2 + 4.0k4_*cosPhi3;
92	gezelter	2204	}
93	gezelter	1930
94	gezelter	2204	private:
95			double k4_;
96			double k3_;
97			double k2_;
98			double k1_;
99			double k0_;
100	gezelter	1930
101	gezelter	2204	};
102	gezelter	1930
103			}//end namespace oopse
104			#endif //TYPES_QUADRATICTORSIONTYPE_HPP
105