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

#ifndef TYPES_CUBICBENDTYPE_HPP
#define TYPES_CUBICBENDTYPE_HPP

#include "types/BendType.hpp"

namespace oopse {
  /**
   * @class CubicBendType 
   * @todo document
   */
  class CubicBendType : public BendType {

  public:

    CubicBendType(RealType theta, RealType k3, RealType k2, RealType k1, RealType k0)
      : BendType(theta),k3_(k3), k2_(k2),  k1_(k1), k0_(k0){
      }

    void setForceConstant(RealType k3, RealType k2, RealType k1, RealType k0) {
      k3_ = k3;
      k2_ = k2;
      k1_ = k1;
      k0_ = k0;
    }

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

    virtual void calcForce(RealType theta, RealType& V, RealType& dVdTheta) {
      RealType delta =  theta- theta0_;
      RealType delta2 = delta * delta;
      RealType delta3 = delta2 * delta;

      V =k0_ + k1_ * delta + k2_*delta2 + k3_*delta3;
      dVdTheta = k1_ + 2.0*k2_ * delta + 3.0 * k3_*delta2;
    }
        
  private:

    RealType k3_;
    RealType k2_;
    RealType k1_;
    RealType k0_;

  };

}//end namespace oopse
#endif //TYPES_CUBICBENDTYPE_HPP

Revision:	2759
Committed:	Wed May 17 21:51:42 2006 UTC (18 years, 2 months ago) by tim
File size:	3328 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	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 BendType.hpp
44			* @author tlin
45			* @date 11/01/2004
46			* @version 1.0
47			*/
48
49			#ifndef TYPES_CUBICBENDTYPE_HPP
50			#define TYPES_CUBICBENDTYPE_HPP
51
52			#include "types/BendType.hpp"
53
54			namespace oopse {
55	gezelter	2204	/**
56			* @class CubicBendType
57			* @todo document
58			*/
59			class CubicBendType : public BendType {
60	gezelter	1930
61	gezelter	2204	public:
62	gezelter	1930
63	tim	2759	CubicBendType(RealType theta, RealType k3, RealType k2, RealType k1, RealType k0)
64	gezelter	2204	: BendType(theta),k3_(k3), k2_(k2), k1_(k1), k0_(k0){
65			}
66	gezelter	1930
67	tim	2759	void setForceConstant(RealType k3, RealType k2, RealType k1, RealType k0) {
68	gezelter	2204	k3_ = k3;
69			k2_ = k2;
70			k1_ = k1;
71			k0_ = k0;
72			}
73	gezelter	1930
74	tim	2759	void getForceConstant(RealType& k3, RealType& k2, RealType& k1, RealType& k0) {
75	gezelter	2204	k3 = k3_;
76			k2 = k2_;
77			k1 = k1_;
78			k0 = k0_;
79			}
80	gezelter	1930
81	tim	2759	virtual void calcForce(RealType theta, RealType& V, RealType& dVdTheta) {
82			RealType delta = theta- theta0_;
83			RealType delta2 = delta * delta;
84			RealType delta3 = delta2 * delta;
85	gezelter	1930
86	gezelter	2204	V =k0_ + k1_ * delta + k2_delta2 + k3_delta3;
87			dVdTheta = k1_ + 2.0k2_ delta + 3.0 * k3_*delta2;
88			}
89	gezelter	1930
90	gezelter	2204	private:
91	gezelter	1930
92	tim	2759	RealType k3_;
93			RealType k2_;
94			RealType k1_;
95			RealType k0_;
96	gezelter	1930
97	gezelter	2204	};
98	gezelter	1930
99			}//end namespace oopse
100			#endif //TYPES_CUBICBENDTYPE_HPP
101