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, bool printForce) 
      : consElem1_(elem1), consElem2_(elem2), dist2(len*len), 
        printForce_(printForce) { }

    ~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;}
    void setConstraintForce(RealType frc) { force_ = frc; }
    RealType getConstraintForce() { return force_; }
    bool getPrintForce() {return printForce_;}

  private:
        
    ConstraintElem* consElem1_;
    ConstraintElem* consElem2_;        
    RealType dist2;
    RealType force_;
    bool printForce_;
  };

}

#endif 
Revision:	1979
Committed:	Sat Apr 5 20:56:01 2014 UTC (11 years, 6 months ago) by gezelter
File size:	3434 byte(s)
Log Message:	* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals * Added the ability to specify non-bonded constraints in a molecule * Added the ability to do selection offsets in the pAngle staticProps module
#	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, 234107 (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
44	#ifndef CONSTRAINTS_CONTRAINTPAIR_HPP
45	#define CONSTRAINTS_CONTRAINTPAIR_HPP
46
47	#include "primitives/StuntDouble.hpp"
48	#include "constraints/ConstraintElem.hpp"
49	namespace OpenMD {
50
51
52	/**
53	* @class ConstraintPair
54	* @todo document
55	*/
56	class ConstraintPair {
57
58	public:
59
60	ConstraintPair(ConstraintElem* elem1, ConstraintElem* elem2,
61	RealType len, bool printForce)
62	: consElem1_(elem1), consElem2_(elem2), dist2(len*len),
63	printForce_(printForce) { }
64
65	~ConstraintPair() {
66	delete consElem1_;
67	delete consElem2_;
68	}
69	/** Return the first constraint elemet */
70	ConstraintElem* getConsElem1() {return consElem1_;}
71
72	/** Retunr the second constraint element */
73	ConstraintElem* getConsElem2() {return consElem2_;}
74
75	bool isMoved() { return consElem1_->getMoved() \|\| consElem2_->getMoved(); }
76	RealType getConsDistSquare() {return dist2;}
77	void setConstraintForce(RealType frc) { force_ = frc; }
78	RealType getConstraintForce() { return force_; }
79	bool getPrintForce() {return printForce_;}
80
81	private:
82
83	ConstraintElem* consElem1_;
84	ConstraintElem* consElem2_;
85	RealType dist2;
86	RealType force_;
87	bool printForce_;
88	};
89
90	}
91
92	#endif