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

    void setSwingYForceConstant(RealType kSwingY) { 
      kSwingY_ = kSwingY; 
      restType_ |= rtSwingY; 
      if (printRest_) 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; 
      if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
    }
    
    void setRestrainedSwingXAngle(RealType swingX0) { 
      swingX0_ = swingX0; 
      restType_ |= rtSwingX; 
      if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
    }

    void setRestrainedSwingYAngle(RealType swingY0) { 
      swingY0_ = swingY0; 
      restType_ |= rtSwingY; 
      if (printRest_) 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:	2020
Committed:	Mon Sep 22 19:18:35 2014 UTC (10 years, 7 months ago) by gezelter
File size:	6052 byte(s)
Log Message:	Fixes for restraints, renaming of UniformField
#	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	printRest_(false) {
74	}
75
76	virtual ~Restraint() {}
77
78	// these are place-holders. The subclasses will have different arguments
79	// to the two functions.
80	void calcForce() {}
81	void setReferenceStructure() {}
82
83	RealType getUnscaledPotential() { return pot_; }
84	RealType getPotential() { return scaleFactor_ * pot_; }
85
86	void setRestraintName(std::string name) { restName_ = name; }
87	std::string getRestraintName() { return restName_; }
88
89	/** Returns the restraint type */
90	int getRestraintType(){ return restType_; }
91	/** Sets the restraint type */
92	void setRestraintType(int restType) { restType_ = restType; }
93
94	void setScaleFactor(RealType sf) { scaleFactor_ = sf;}
95
96	void setDisplacementForceConstant(RealType kDisp) {
97	kDisp_ = kDisp;
98	restType_ \|= rtDisplacement;
99	if (printRest_) restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
100	}
101
102	void setTwistForceConstant(RealType kTwist) {
103	kTwist_ = kTwist/4;
104	restType_ \|= rtTwist;
105	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
106	}
107
108	void setSwingXForceConstant(RealType kSwingX) {
109	kSwingX_ = kSwingX;
110	restType_ \|= rtSwingX;
111	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
112	}
113
114	void setSwingYForceConstant(RealType kSwingY) {
115	kSwingY_ = kSwingY;
116	restType_ \|= rtSwingY;
117	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
118	}
119
120	/* restraint angles are measured relative to the ideal structure,
121	and are measured in radians. If you want to restrain to the
122	same structure as the ideal structure, these do not need to be set.
123	*/
124	void setRestrainedTwistAngle(RealType twist0) {
125	twist0_ = twist0;
126	restType_ \|= rtTwist;
127	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
128	}
129
130	void setRestrainedSwingXAngle(RealType swingX0) {
131	swingX0_ = swingX0;
132	restType_ \|= rtSwingX;
133	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
134	}
135
136	void setRestrainedSwingYAngle(RealType swingY0) {
137	swingY0_ = swingY0;
138	restType_ \|= rtSwingY;
139	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
140	}
141
142	void setPrintRestraint(bool printRest) {
143	printRest_ = printRest;
144	}
145
146	RealType getDisplacementForceConstant() { return kDisp_; }
147	RealType getTwistForceConstant() { return kTwist_; }
148	RealType getSwingXForceConstant() { return kSwingX_; }
149	RealType getSwingYForceConstant() { return kSwingY_; }
150	RealType getRestrainedTwistAngle() { return twist0_; }
151	RealType getRestrainedSwingXAngle() { return swingX0_; }
152	RealType getRestrainedSwingYAngle() { return swingY0_; }
153	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
154	bool getPrintRestraint() { return printRest_; }
155
156	protected:
157
158	RealType scaleFactor_;
159	RealType kDisp_;
160	RealType kTwist_;
161	RealType kSwingX_;
162	RealType kSwingY_;
163	RealType pot_;
164	RealType twist0_;
165	RealType swingX0_;
166	RealType swingY0_;
167	bool printRest_;
168
169	int restType_;
170	std::string restName_;
171	std::map<int, RealPair> restInfo_;
172	};
173
174	typedef SimpleTypeData<Restraint*> RestraintData;
175
176
177	}
178	#endif