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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef CONSTRAINTS_RATTLE_HPP
#define CONSTRAINTS_RATTLE_HPP

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

  /** 
   * @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_;   
    bool doRattle_;
  };

}
#endif
Revision:	1715
Committed:	Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File size:	3478 byte(s)
Log Message:	Adding more support structure for Fluctuating Charges.
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef CONSTRAINTS_RATTLE_HPP
44	#define CONSTRAINTS_RATTLE_HPP
45
46	#include "brains/SimInfo.hpp"
47	#include "constraints/ConstraintPair.hpp"
48	namespace OpenMD {
49
50	/**
51	* @class Rattle Rattle.hpp "constraints/Rattle.hpp"
52	* Velocity Verlet Constraint Algorithm
53	*/
54	class Rattle {
55	public:
56	enum ConsStatus{
57	consFail = -1, //Constraint Fail
58	consSuccess = 0, //constrain the pair by moving two elements
59	consAlready = 1}; //current pair is already constrained, do not need to move the elements
60
61	Rattle(SimInfo* info);
62	void constraintA();
63	void constraintB();
64
65	int getMaxConsIteration() { return maxConsIteration_; }
66	void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
67
68	RealType getConsTolerance() { return consTolerance_; }
69	void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}
70
71	private:
72	typedef int (Rattle::ConstraintPairFuncPtr)(ConstraintPair);
73	void doConstraint(ConstraintPairFuncPtr func);
74	int constraintPairA(ConstraintPair* consPair);
75	int constraintPairB(ConstraintPair* consPair);
76
77	SimInfo* info_;
78	int maxConsIteration_;
79	RealType consTolerance_;
80	RealType dt_;
81	Snapshot* currentSnapshot_;
82	bool doRattle_;
83	};
84
85	}
86	#endif