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:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/restraints/Restraint.hpp*
File size:	5835 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	cli2	1361	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	cli2	1361	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	cli2	1361	* 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	gezelter	1390	*
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	cli2	1361	*/
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	gezelter	1390	namespace OpenMD {
58	cli2	1361
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	cli2	1364	void setPrintRestraint(bool printRest) {
141			printRest_ = printRest;
142			}
143
144	cli2	1361	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	cli2	1364	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
152			bool getPrintRestraint() { return printRest_; }
153	cli2	1361
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	cli2	1364	bool printRest_;
166	cli2	1361
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