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
#	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 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	gezelter	2204	struct CharmmTorsionParameter {
60	gezelter	1930	double kchi;
61			int n;
62			double delta;
63	gezelter	2204	};
64	gezelter	1930
65	gezelter	2204	class SamePeriodicityFunctor {
66			public:
67			SamePeriodicityFunctor(int n) : n_(n) {}
68			bool operator()(CharmmTorsionParameter p) {
69			return p.n == n_;
70			}
71	gezelter	1930
72	gezelter	2204	private:
73			int n_;
74			};
75			/**
76			* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp"
77			*/
78			class CharmmTorsionType : public TorsionType{
79			public:
80	gezelter	1930
81	gezelter	2204	void setCharmmTorsionParameter(CharmmTorsionParameter param) {
82	gezelter	1930
83	gezelter	2204	assert(param.n >= 0 && param.n < 6);
84	gezelter	1930
85	gezelter	2204	std::vector<CharmmTorsionParameter>::iterator i ;
86			i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n));
87	gezelter	1930
88	gezelter	2204	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	gezelter	1930
95	gezelter	2204	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	gezelter	1930
103	gezelter	2204	virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi);
104	gezelter	1930
105	gezelter	2204	private:
106			std::vector<CharmmTorsionParameter> parameter_;
107			};
108	gezelter	1930
109			} //end namespace oopse
110			#endif //TYPES_CHARMMTORSIONTYPE_HPP
111