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, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @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:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (15 years, 3 months ago) by chuckv
File size:	5835 byte(s)
Log Message:	Creating busticated version of OpenMD
#	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	/**
43	* @file Restraint.hpp
44	* @author cli2
45	* @date 06/17/2009
46	* @version 1.0
47	*/
48
49	#ifndef RESTRAINTS_RESTRAINT_HPP
50	#define RESTRAINTS_RESTRAINT_HPP
51
52	#include "config.h"
53	#include "utils/GenericData.hpp"
54	#include "math/Vector3.hpp"
55	#include <map>
56
57	namespace OpenMD {
58
59	class Restraint {
60	public:
61
62	enum {
63	rtDisplacement = 1,
64	rtTwist = 2,
65	rtSwingX = 4,
66	rtSwingY = 8
67	};
68
69	typedef std::pair<RealType, RealType> RealPair;
70
71	Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0) {
72	}
73
74	virtual ~Restraint() {}
75
76	// these are place-holders. The subclasses will have different arguments
77	// to the two functions.
78	void calcForce() {}
79	void setReferenceStructure() {}
80
81	RealType getUnscaledPotential() { return pot_; }
82	RealType getPotential() { return scaleFactor_ * pot_; }
83
84	void setRestraintName(std::string name) { restName_ = name; }
85	std::string getRestraintName() { return restName_; }
86
87	/** Returns the restraint type */
88	int getRestraintType(){ return restType_; }
89	/** Sets the restraint type */
90	void setRestraintType(int restType) { restType_ = restType; }
91
92	void setScaleFactor(RealType sf) { scaleFactor_ = sf;}
93
94	void setDisplacementForceConstant(RealType kDisp) {
95	kDisp_ = kDisp;
96	restType_ \|= rtDisplacement;
97	restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
98	}
99
100	void setTwistForceConstant(RealType kTwist) {
101	kTwist_ = kTwist/4;
102	restType_ \|= rtTwist;
103	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
104	}
105
106	void setSwingXForceConstant(RealType kSwingX) {
107	kSwingX_ = kSwingX;
108	restType_ \|= rtSwingX;
109	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
110	}
111
112	void setSwingYForceConstant(RealType kSwingY) {
113	kSwingY_ = kSwingY;
114	restType_ \|= rtSwingY;
115	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
116	}
117
118	/* restraint angles are measured relative to the ideal structure,
119	and are measured in radians. If you want to restrain to the
120	same structure as the ideal structure, these do not need to be set.
121	*/
122	void setRestrainedTwistAngle(RealType twist0) {
123	twist0_ = twist0;
124	restType_ \|= rtTwist;
125	restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
126	}
127
128	void setRestrainedSwingXAngle(RealType swingX0) {
129	swingX0_ = swingX0;
130	restType_ \|= rtSwingX;
131	restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
132	}
133
134	void setRestrainedSwingYAngle(RealType swingY0) {
135	swingY0_ = swingY0;
136	restType_ \|= rtSwingY;
137	restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
138	}
139
140	void setPrintRestraint(bool printRest) {
141	printRest_ = printRest;
142	}
143
144	RealType getDisplacementForceConstant() { return kDisp_; }
145	RealType getTwistForceConstant() { return kTwist_; }
146	RealType getSwingXForceConstant() { return kSwingX_; }
147	RealType getSwingYForceConstant() { return kSwingY_; }
148	RealType getRestrainedTwistAngle() { return twist0_; }
149	RealType getRestrainedSwingXAngle() { return swingX0_; }
150	RealType getRestrainedSwingYAngle() { return swingY0_; }
151	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
152	bool getPrintRestraint() { return printRest_; }
153
154	protected:
155
156	RealType scaleFactor_;
157	RealType kDisp_;
158	RealType kTwist_;
159	RealType kSwingX_;
160	RealType kSwingY_;
161	RealType pot_;
162	RealType twist0_;
163	RealType swingX0_;
164	RealType swingY0_;
165	bool printRest_;
166
167	int restType_;
168	std::string restName_;
169	std::map<int, RealPair> restInfo_;
170	};
171
172	typedef SimpleTypeData<Restraint*> RestraintData;
173
174
175	}
176	#endif