src/constraints/Shake.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_SHAKE_HPP
#define CONSTRAINTS_SHAKE_HPP

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

  class Shake {
  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
    
    Shake(SimInfo* info);
    void constraintR();
    void constraintF();
    
    int getMaxConsIteration() { return maxConsIteration_; }
    void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
    
    RealType getConsTolerance() { return consTolerance_; } 
    void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}           
  private:
    typedef int (Shake::*ConstraintPairFuncPtr)(ConstraintPair*);
    void doConstraint(ConstraintPairFuncPtr func);
    int constraintPairR(ConstraintPair* consPair);
    int constraintPairF(ConstraintPair* consPair);
    
    SimInfo* info_;
    int maxConsIteration_;        
    RealType consTolerance_;
    Snapshot* currentSnapshot_;   
    bool doShake_;
  };
}
#endif
Revision:	1748
Committed:	Wed Jun 6 19:54:09 2012 UTC (12 years, 10 months ago) by gezelter
File size:	3350 byte(s)
Log Message:	fixing some bugs, adding Shake
#	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_SHAKE_HPP
44	#define CONSTRAINTS_SHAKE_HPP
45
46	#include "brains/SimInfo.hpp"
47	#include "constraints/ConstraintPair.hpp"
48	namespace OpenMD {
49
50	class Shake {
51	public:
52	enum ConsStatus{
53	consFail = -1, //Constraint Fail
54	consSuccess = 0, //constrain the pair by moving two elements
55	consAlready = 1}; //current pair is already constrained, do not need to move the elements
56
57	Shake(SimInfo* info);
58	void constraintR();
59	void constraintF();
60
61	int getMaxConsIteration() { return maxConsIteration_; }
62	void setMaxConsIteration(int iteration) { maxConsIteration_ = iteration; }
63
64	RealType getConsTolerance() { return consTolerance_; }
65	void setConsTolerance(RealType tolerance) { consTolerance_ = tolerance;}
66	private:
67	typedef int (Shake::ConstraintPairFuncPtr)(ConstraintPair);
68	void doConstraint(ConstraintPairFuncPtr func);
69	int constraintPairR(ConstraintPair* consPair);
70	int constraintPairF(ConstraintPair* consPair);
71
72	SimInfo* info_;
73	int maxConsIteration_;
74	RealType consTolerance_;
75	Snapshot* currentSnapshot_;
76	bool doShake_;
77	};
78	}
79	#endif