src/constraints/ConstraintPair.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 

#ifndef CONSTRAINTS_CONTRAINTPAIR_HPP
#define CONSTRAINTS_CONTRAINTPAIR_HPP

#include "primitives/StuntDouble.hpp"
#include "constraints/ConstraintElem.hpp"
namespace OpenMD {


  /**
   * @class ConstraintPair
   * @todo document
   */
  class ConstraintPair {

  public:

    ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, RealType len) 
      : consElem1_(elem1), consElem2_(elem2), dist2(len*len) { }

    ~ConstraintPair() {
      delete consElem1_;
      delete consElem2_;
    }
    /** Return the first constraint elemet */
    ConstraintElem* getConsElem1() {return consElem1_;}

    /** Retunr the second constraint element */
    ConstraintElem* getConsElem2() {return consElem2_;}

    bool isMoved() { return consElem1_->getMoved() || consElem2_->getMoved(); }        
    RealType getConsDistSquare() {return dist2;}

  private:
        
    ConstraintElem* consElem1_;
    ConstraintElem* consElem2_;        
    RealType dist2;
  };

}

#endif 
Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	3160 byte(s)
Log Message:	Fixed a widespread typo in the license
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43
44			#ifndef CONSTRAINTS_CONTRAINTPAIR_HPP
45			#define CONSTRAINTS_CONTRAINTPAIR_HPP
46
47			#include "primitives/StuntDouble.hpp"
48			#include "constraints/ConstraintElem.hpp"
49	gezelter	1390	namespace OpenMD {
50	gezelter	246
51
52	gezelter	507	/**
53			* @class ConstraintPair
54			* @todo document
55			*/
56			class ConstraintPair {
57	gezelter	246
58	gezelter	507	public:
59	gezelter	246
60	tim	963	ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2, RealType len)
61	gezelter	507	: consElem1_(elem1), consElem2_(elem2), dist2(len*len) { }
62	gezelter	246
63	gezelter	507	~ConstraintPair() {
64			delete consElem1_;
65			delete consElem2_;
66			}
67			/** Return the first constraint elemet */
68			ConstraintElem* getConsElem1() {return consElem1_;}
69	gezelter	246
70	gezelter	507	/** Retunr the second constraint element */
71			ConstraintElem* getConsElem2() {return consElem2_;}
72	gezelter	246
73	gezelter	507	bool isMoved() { return consElem1_->getMoved() \|\| consElem2_->getMoved(); }
74	tim	963	RealType getConsDistSquare() {return dist2;}
75	gezelter	246
76	gezelter	507	private:
77	gezelter	246
78	gezelter	507	ConstraintElem* consElem1_;
79			ConstraintElem* consElem2_;
80	tim	963	RealType dist2;
81	gezelter	507	};
82	gezelter	246
83			}
84
85			#endif