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, 8 months ago) by gezelter
File size:	6052 byte(s)
Log Message:	Fixes for restraints, renaming of UniformField
#	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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	cli2	1361	*/
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	gezelter	1390	namespace OpenMD {
59	cli2	1361
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	gezelter	2020	Restraint() : twist0_(0.0), swingX0_(0.0), swingY0_(0.0), restType_(0),
73			printRest_(false) {
74	cli2	1361	}
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	gezelter	2020	if (printRest_) restInfo_[rtDisplacement] = std::make_pair(0.0, 0.0);
100	cli2	1361	}
101
102			void setTwistForceConstant(RealType kTwist) {
103			kTwist_ = kTwist/4;
104			restType_ \|= rtTwist;
105	gezelter	2020	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
106	cli2	1361	}
107
108			void setSwingXForceConstant(RealType kSwingX) {
109			kSwingX_ = kSwingX;
110			restType_ \|= rtSwingX;
111	gezelter	2020	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
112	cli2	1361	}
113
114			void setSwingYForceConstant(RealType kSwingY) {
115			kSwingY_ = kSwingY;
116			restType_ \|= rtSwingY;
117	gezelter	2020	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
118	cli2	1361	}
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	gezelter	2020	if (printRest_) restInfo_[rtTwist] = std::make_pair(0.0, 0.0);
128	cli2	1361	}
129
130			void setRestrainedSwingXAngle(RealType swingX0) {
131			swingX0_ = swingX0;
132			restType_ \|= rtSwingX;
133	gezelter	2020	if (printRest_) restInfo_[rtSwingX] = std::make_pair(0.0, 0.0);
134	cli2	1361	}
135
136			void setRestrainedSwingYAngle(RealType swingY0) {
137			swingY0_ = swingY0;
138			restType_ \|= rtSwingY;
139	gezelter	2020	if (printRest_) restInfo_[rtSwingY] = std::make_pair(0.0, 0.0);
140	cli2	1361	}
141
142	cli2	1364	void setPrintRestraint(bool printRest) {
143			printRest_ = printRest;
144			}
145
146	cli2	1361	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	cli2	1364	std::map<int, RealPair> getRestraintInfo() { return restInfo_; }
154			bool getPrintRestraint() { return printRest_; }
155	cli2	1361
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	cli2	1364	bool printRest_;
168	cli2	1361
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