src/restraints/ObjectRestraint.hpp

/*
 * Copyright (c) 2009 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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef RESTRAINTS_OBJECTRESTRAINT_HPP
#define RESTRAINTS_OBJECTRESTRAINT_HPP

#include "restraints/Restraint.hpp"
#include "math/Vector3.hpp"
#include "math/SquareMatrix3.hpp"

namespace OpenMD {
  /**
   * @class ObjectRestraint 
   *
   * ObjectRestraint is the basic harmonic restraint for the 
   * degrees of freedom of a StuntDouble 
   *
   * In the ideal structure:
   * 
   * k_[twist,swing] are the two spring constants of the restraining 
   * potential
   */
  class ObjectRestraint : public Restraint {
    
  public:
    
    ObjectRestraint() : Restraint() { }

    void setReferenceStructure(Vector3d refPos) {
      refPos_ = refPos;
    }
  
    void setReferenceStructure(Vector3d refPos, RotMat3x3d refA) {
      refPos_ = refPos;
      refA_ = refA;
    }

    Vector3d getReferenceStructure(){
      return refPos_;
    }

    
    void calcForce(Vector3d struc);
    void calcForce(Vector3d struc, RotMat3x3d A);    

    Vector3d getRestraintForce() { return force_; }
    Vector3d getRestraintTorque() { return torque_; }
                    
  private:    
    Vector3d refPos_;
    RotMat3x3d refA_;

    Vector3d force_;
    Vector3d torque_;
  };
}
#endif
Revision:	1407
Committed:	Wed Jan 20 16:04:40 2010 UTC (15 years, 3 months ago) by cli2
File size:	3303 byte(s)
Log Message:	Fixed bugs in Restraint, refactored RestReader and RestWriter
#	Content
1	/*
2	* Copyright (c) 2009 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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#ifndef RESTRAINTS_OBJECTRESTRAINT_HPP
43	#define RESTRAINTS_OBJECTRESTRAINT_HPP
44
45	#include "restraints/Restraint.hpp"
46	#include "math/Vector3.hpp"
47	#include "math/SquareMatrix3.hpp"
48
49	namespace OpenMD {
50	/**
51	* @class ObjectRestraint
52	*
53	* ObjectRestraint is the basic harmonic restraint for the
54	* degrees of freedom of a StuntDouble
55	*
56	* In the ideal structure:
57	*
58	* k_[twist,swing] are the two spring constants of the restraining
59	* potential
60	*/
61	class ObjectRestraint : public Restraint {
62
63	public:
64
65	ObjectRestraint() : Restraint() { }
66
67	void setReferenceStructure(Vector3d refPos) {
68	refPos_ = refPos;
69	}
70
71	void setReferenceStructure(Vector3d refPos, RotMat3x3d refA) {
72	refPos_ = refPos;
73	refA_ = refA;
74	}
75
76	Vector3d getReferenceStructure(){
77	return refPos_;
78	}
79
80
81	void calcForce(Vector3d struc);
82	void calcForce(Vector3d struc, RotMat3x3d A);
83
84	Vector3d getRestraintForce() { return force_; }
85	Vector3d getRestraintTorque() { return torque_; }
86
87	private:
88	Vector3d refPos_;
89	RotMat3x3d refA_;
90
91	Vector3d force_;
92	Vector3d torque_;
93	};
94	}
95	#endif