src/restraints/Restraint.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @file Restraint.hpp
 * @author   cli2
 * @date  06/17/2009
 * @version 1.0
 */ 

#ifndef RESTRAINTS_RESTRAINT_HPP
#define RESTRAINTS_RESTRAINT_HPP

#include "config.h"
#include "utils/GenericData.hpp"
#include "math/Vector3.hpp"
#include <map>

namespace OpenMD {
  
  class Restraint {
  public:

    enum {
      rtDisplacement = 1,
      rtTwist = 2,
      rtSwingX = 4,
      rtSwingY = 8
    };

    typedef std::pair<RealType, RealType> RealPair;

    Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0) {
    }
    
    virtual ~Restraint() {}

    // these are place-holders.  The subclasses will have different arguments
    // to the two functions.
    void calcForce() {}
    void setReferenceStructure() {}

    RealType getUnscaledPotential() { return pot_; }
    RealType getPotential() { return scaleFactor_ * pot_; }

    void setRestraintName(std::string name) { restName_ = name; }
    std::string getRestraintName() { return restName_; }

    /** Returns the restraint type  */
    int getRestraintType(){ return restType_; }
    /** Sets the restraint type  */
    void setRestraintType(int restType) { restType_ = restType; }

    void setScaleFactor(RealType sf) { scaleFactor_ = sf;}

    void setDisplacementForceConstant(RealType kDisp) { 
      kDisp_ = kDisp; 
      restType_ |= rtDisplacement;
      restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
    }
    
    void setTwistForceConstant(RealType kTwist) { 
      kTwist_ = kTwist/4;
      restType_ |= rtTwist; 
      restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
    }
    
    void setSwingXForceConstant(RealType kSwingX) { 
      kSwingX_ = kSwingX; 
      restType_ |= rtSwingX; 
      restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
    }

    void setSwingYForceConstant(RealType kSwingY) { 
      kSwingY_ = kSwingY; 
      restType_ |= rtSwingY; 
      restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
    }
    
    /* restraint angles are measured relative to the ideal structure, 
       and are measured in radians.  If you want to restrain to the 
       same structure as the ideal structure, these do not need to be set.
    */    
    void setRestrainedTwistAngle(RealType twist0) { 
      twist0_ = twist0; 
      restType_ |= rtTwist; 
      restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
    }
    
    void setRestrainedSwingXAngle(RealType swingX0) { 
      swingX0_ = swingX0; 
      restType_ |= rtSwingX; 
      restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
    }

    void setRestrainedSwingYAngle(RealType swingY0) { 
      swingY0_ = swingY0; 
      restType_ |= rtSwingY; 
      restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
    }
    
    void setPrintRestraint(bool printRest) {
      printRest_ = printRest;
    }

    RealType getDisplacementForceConstant() { return kDisp_; }
    RealType getTwistForceConstant() { return kTwist_; }
    RealType getSwingXForceConstant() { return kSwingX_; }
    RealType getSwingYForceConstant() { return kSwingY_; }
    RealType getRestrainedTwistAngle() { return twist0_; }
    RealType getRestrainedSwingXAngle() { return swingX0_; }
    RealType getRestrainedSwingYAngle() { return swingY0_; }
    std::map<int, RealPair> getRestraintInfo() { return restInfo_; } 
    bool getPrintRestraint() { return printRest_; }

  protected:

    RealType scaleFactor_;
    RealType kDisp_;
    RealType kTwist_;
    RealType kSwingX_;
    RealType kSwingY_;
    RealType pot_;    
    RealType twist0_;
    RealType swingX0_;
    RealType swingY0_;
    bool printRest_;
    
    int restType_;
    std::string restName_;
    std::map<int, RealPair> restInfo_;
  };    
 
  typedef SimpleTypeData<Restraint*> RestraintData;   

  
}
#endif
Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	5902 byte(s)
Log Message:	Fixed a widespread typo in the license
#	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, 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	* @file Restraint.hpp
45	* @author cli2
46	* @date 06/17/2009
47	* @version 1.0
48	*/
49
50	#ifndef RESTRAINTS_RESTRAINT_HPP
51	#define RESTRAINTS_RESTRAINT_HPP
52
53	#include "config.h"
54	#include "utils/GenericData.hpp"
55	#include "math/Vector3.hpp"
56	#include <map>
57
58	namespace OpenMD {
59
60	class Restraint {
61	public:
62
63	enum {
64	rtDisplacement = 1,
65	rtTwist = 2,
66	rtSwingX = 4,
67	rtSwingY = 8
68	};
69
70	typedef std::pair<RealType, RealType> RealPair;
71
72	Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0) {
73	}
74
75	virtual ~Restraint() {}
76
77	// these are place-holders. The subclasses will have different arguments
78	// to the two functions.
79	void calcForce() {}
80	void setReferenceStructure() {}
81
82	RealType getUnscaledPotential() { return pot_; }
83	RealType getPotential() { return scaleFactor_ * pot_; }
84
85	void setRestraintName(std::string name) { restName_ = name; }
86	std::string getRestraintName() { return restName_; }
87
88	/** Returns the restraint type */
89	int getRestraintType(){ return restType_; }
90	/** Sets the restraint type */
91	void setRestraintType(int restType) { restType_ = restType; }
92
93	void setScaleFactor(RealType sf) { scaleFactor_ = sf;}
94
95	void setDisplacementForceConstant(RealType kDisp) {
96	kDisp_ = kDisp;
97	restType_ \|= rtDisplacement;
98	restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
99	}
100
101	void setTwistForceConstant(RealType kTwist) {
102	kTwist_ = kTwist/4;
103	restType_ \|= rtTwist;
104	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
105	}
106
107	void setSwingXForceConstant(RealType kSwingX) {
108	kSwingX_ = kSwingX;
109	restType_ \|= rtSwingX;
110	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
111	}
112
113	void setSwingYForceConstant(RealType kSwingY) {
114	kSwingY_ = kSwingY;
115	restType_ \|= rtSwingY;
116	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
117	}
118
119	/* restraint angles are measured relative to the ideal structure,
120	and are measured in radians. If you want to restrain to the
121	same structure as the ideal structure, these do not need to be set.
122	*/
123	void setRestrainedTwistAngle(RealType twist0) {
124	twist0_ = twist0;
125	restType_ \|= rtTwist;
126	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
127	}
128
129	void setRestrainedSwingXAngle(RealType swingX0) {
130	swingX0_ = swingX0;
131	restType_ \|= rtSwingX;
132	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
133	}
134
135	void setRestrainedSwingYAngle(RealType swingY0) {
136	swingY0_ = swingY0;
137	restType_ \|= rtSwingY;
138	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
139	}
140
141	void setPrintRestraint(bool printRest) {
142	printRest_ = printRest;
143	}
144
145	RealType getDisplacementForceConstant() { return kDisp_; }
146	RealType getTwistForceConstant() { return kTwist_; }
147	RealType getSwingXForceConstant() { return kSwingX_; }
148	RealType getSwingYForceConstant() { return kSwingY_; }
149	RealType getRestrainedTwistAngle() { return twist0_; }
150	RealType getRestrainedSwingXAngle() { return swingX0_; }
151	RealType getRestrainedSwingYAngle() { return swingY0_; }
152	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
153	bool getPrintRestraint() { return printRest_; }
154
155	protected:
156
157	RealType scaleFactor_;
158	RealType kDisp_;
159	RealType kTwist_;
160	RealType kSwingX_;
161	RealType kSwingY_;
162	RealType pot_;
163	RealType twist0_;
164	RealType swingX0_;
165	RealType swingY0_;
166	bool printRest_;
167
168	int restType_;
169	std::string restName_;
170	std::map<int, RealPair> restInfo_;
171	};
172
173	typedef SimpleTypeData<Restraint*> RestraintData;
174
175
176	}
177	#endif