src/constraints/Rattle.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.
 */
 
#ifndef CONSTRAINTS_RATTLE_HPP
#define CONSTRAINTS_RATTLE_HPP

#include "brains/SimInfo.hpp"
#include "constraints/ConstraintPair.hpp"
namespace oopse {

  /** 
   * @class Rattle Rattle.hpp "constraints/Rattle.hpp"
   * Velocity Verlet Constraint Algorithm
   */ 
  class Rattle {
  public:
    enum ConsStatus{
      consFail = -1,  //Constraint Fail
      consSuccess = 0,  //constrain the pair by moving two elements
      consAlready = 1}; //current pair is already constrained, do not need to move the elements
  
    Rattle(SimInfo* info);
    void constraintA();
    void constraintB();
        
    int getMaxConsIteration() { return maxConsIteration_; }
    void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }

    RealType getConsTolerance() { return consTolerance_; } 
    void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}        

  private:
    typedef int (Rattle::*ConstraintPairFuncPtr)(ConstraintPair*);
    void doConstraint(ConstraintPairFuncPtr func);
    int constraintPairA(ConstraintPair* consPair);
    int constraintPairB(ConstraintPair* consPair);

    SimInfo* info_;
    int maxConsIteration_;        
    RealType consTolerance_;
    RealType dt_;
    Snapshot* currentSnapshot_;     
  };

}
#endif
Revision:	2759
Committed:	Wed May 17 21:51:42 2006 UTC (19 years, 5 months ago) by tim
File size:	3352 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	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	#ifndef CONSTRAINTS_RATTLE_HPP
43	#define CONSTRAINTS_RATTLE_HPP
44
45	#include "brains/SimInfo.hpp"
46	#include "constraints/ConstraintPair.hpp"
47	namespace oopse {
48
49	/**
50	* @class Rattle Rattle.hpp "constraints/Rattle.hpp"
51	* Velocity Verlet Constraint Algorithm
52	*/
53	class Rattle {
54	public:
55	enum ConsStatus{
56	consFail = -1, //Constraint Fail
57	consSuccess = 0, //constrain the pair by moving two elements
58	consAlready = 1}; //current pair is already constrained, do not need to move the elements
59
60	Rattle(SimInfo* info);
61	void constraintA();
62	void constraintB();
63
64	int getMaxConsIteration() { return maxConsIteration_; }
65	void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
66
67	RealType getConsTolerance() { return consTolerance_; }
68	void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}
69
70	private:
71	typedef int (Rattle::ConstraintPairFuncPtr)(ConstraintPair);
72	void doConstraint(ConstraintPairFuncPtr func);
73	int constraintPairA(ConstraintPair* consPair);
74	int constraintPairB(ConstraintPair* consPair);
75
76	SimInfo* info_;
77	int maxConsIteration_;
78	RealType consTolerance_;
79	RealType dt_;
80	Snapshot* currentSnapshot_;
81	};
82
83	}
84	#endif