src/types/CharmmTorsionType.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 TorsionType.hpp
 * @author teng lin
 * @date  11/16/2004
 * @version 1.0
 */ 

#ifndef TYPES_CHARMMTORSIONTYPE_HPP
#define TYPES_CHARMMTORSIONTYPE_HPP
#include <algorithm>
#include <cassert>
#include <iostream>
#include <vector>

#include "types/TorsionType.hpp"
namespace oopse {

  struct CharmmTorsionParameter {
    double kchi;
    int n;
    double delta;
  };

  class SamePeriodicityFunctor {
  public:
    SamePeriodicityFunctor(int n) : n_(n) {}
    bool operator()(CharmmTorsionParameter p) {
      return p.n == n_;
    }
        
  private:
    int n_;
  };
  /**
   * @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
   */
  class CharmmTorsionType : public TorsionType{
  public:

    void setCharmmTorsionParameter(CharmmTorsionParameter param) {

      assert(param.n >= 0 && param.n < 6);

      std::vector<CharmmTorsionParameter>::iterator i ;
      i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n));

      if (i != parameter_.end()) {
        std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl;
      } else {
        parameter_.push_back(param);
      }            
    }

    void setCharmmTorsionParameter(double kchi, int n, double delta) {
      CharmmTorsionParameter param;
      param.kchi = kchi;
      param.n = n;
      param.delta = delta;
      setCharmmTorsionParameter(param);
    }
        
    virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi);

  private:
    std::vector<CharmmTorsionParameter> parameter_;
  };
  
} //end namespace oopse
#endif //TYPES_CHARMMTORSIONTYPE_HPP

Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	3721 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	Content
1	/*
2	* 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 TorsionType.hpp
44	* @author teng lin
45	* @date 11/16/2004
46	* @version 1.0
47	*/
48
49	#ifndef TYPES_CHARMMTORSIONTYPE_HPP
50	#define TYPES_CHARMMTORSIONTYPE_HPP
51	#include <algorithm>
52	#include <cassert>
53	#include <iostream>
54	#include <vector>
55
56	#include "types/TorsionType.hpp"
57	namespace oopse {
58
59	struct CharmmTorsionParameter {
60	double kchi;
61	int n;
62	double delta;
63	};
64
65	class SamePeriodicityFunctor {
66	public:
67	SamePeriodicityFunctor(int n) : n_(n) {}
68	bool operator()(CharmmTorsionParameter p) {
69	return p.n == n_;
70	}
71
72	private:
73	int n_;
74	};
75	/**
76	* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
77	*/
78	class CharmmTorsionType : public TorsionType{
79	public:
80
81	void setCharmmTorsionParameter(CharmmTorsionParameter param) {
82
83	assert(param.n >= 0 && param.n < 6);
84
85	std::vector<CharmmTorsionParameter>::iterator i ;
86	i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n));
87
88	if (i != parameter_.end()) {
89	std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl;
90	} else {
91	parameter_.push_back(param);
92	}
93	}
94
95	void setCharmmTorsionParameter(double kchi, int n, double delta) {
96	CharmmTorsionParameter param;
97	param.kchi = kchi;
98	param.n = n;
99	param.delta = delta;
100	setCharmmTorsionParameter(param);
101	}
102
103	virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi);
104
105	private:
106	std::vector<CharmmTorsionParameter> parameter_;
107	};
108
109	} //end namespace oopse
110	#endif //TYPES_CHARMMTORSIONTYPE_HPP
111