src/nonbonded/Electrostatic.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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef NONBONDED_ELECTROSTATIC_HPP
#define NONBONDED_ELECTROSTATIC_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
#include "brains/ForceField.hpp"
#include "math/SquareMatrix3.hpp"
#include "math/CubicSpline.hpp"
#include "brains/SimInfo.hpp"

namespace OpenMD {

  struct ElectrostaticAtomData {
    bool is_Charge;
    bool is_Dipole;
    bool is_SplitDipole;
    bool is_Quadrupole;
    bool is_Fluctuating;
    RealType fixedCharge;
    RealType hardness;
    RealType electronegativity;
    RealType slaterN;
    RealType slaterZeta;
    RealType dipole_moment;
    RealType split_dipole_distance;
    Vector3d quadrupole_moments;
  };
      
  enum ElectrostaticSummationMethod{
    esm_HARD,
    esm_SWITCHING_FUNCTION,
    esm_SHIFTED_POTENTIAL,
    esm_SHIFTED_FORCE,
    esm_REACTION_FIELD,
    esm_EWALD_FULL,  /**< Ewald methods aren't supported yet */
    esm_EWALD_PME,   /**< Ewald methods aren't supported yet */
    esm_EWALD_SPME   /**< Ewald methods aren't supported yet */
  };

  enum ElectrostaticScreeningMethod{
    UNDAMPED,
    DAMPED
  };
  
  class Electrostatic : public ElectrostaticInteraction {
    
  public:    
    Electrostatic();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void setSimInfo(SimInfo* info) {info_ = info;};
    void addType(AtomType* atomType);
    virtual void calcForce(InteractionData &idat);
    virtual void calcSelfCorrection(SelfData &sdat);
    virtual string getName() {return name_;}
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
    void setCutoffRadius( RealType rCut );
    void setSwitchingRadius( RealType rSwitch );
    void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm );
    void setElectrostaticScreeningMethod( ElectrostaticScreeningMethod sm );
    void setDampingAlpha( RealType alpha );
    void setReactionFieldDielectric( RealType dielectric );

  private:
    void initialize();
    string name_;
    bool initialized_;
    bool haveCutoffRadius_;
    bool haveDampingAlpha_;
    bool haveDielectric_;
    bool haveElectroSpline_;
    std::map<int, AtomType*> ElectrostaticList;
    std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
    map<pair<AtomType*, AtomType*>, CubicSpline*> Jij;  /** coulomb integral */
    SimInfo* info_;
    ForceField* forceField_;
    RealType cutoffRadius_;
    RealType cutoffRadius2_;
    RealType pre11_;
    RealType pre12_;
    RealType pre22_;
    RealType pre14_;
    RealType chargeToC_;
    RealType angstromToM_;
    RealType debyeToCm_;
    int np_;
    ElectrostaticSummationMethod summationMethod_;    
    ElectrostaticScreeningMethod screeningMethod_;
    map<string, ElectrostaticSummationMethod> summationMap_;
    map<string, ElectrostaticScreeningMethod> screeningMap_;
    RealType dampingAlpha_;
    RealType alpha2_;
    RealType alpha4_;
    RealType alpha6_;
    RealType alpha8_;
    RealType dielectric_;
    RealType constEXP_;
    RealType rcuti_;
    RealType rcuti2_;
    RealType rcuti3_;
    RealType rcuti4_;
    RealType alphaPi_;
    RealType invRootPi_;
    RealType rrf_;
    RealType rt_;
    RealType rrfsq_;
    RealType preRF_;
    RealType preRF2_;
    RealType erfcVal_;
    RealType derfcVal_;
    CubicSpline* erfcSpline_;
    RealType c1_;
    RealType c2_;
    RealType c3_;
    RealType c4_;
    RealType c5_;
    RealType c6_;
    RealType c1c_;
    RealType c2c_;
    RealType c3c_;
    RealType c4c_;
    RealType c5c_;
    RealType c6c_;
    RealType one_third_;    
  };
}

                               
#endif
Revision:	1725
Committed:	Sat May 26 18:13:43 2012 UTC (13 years, 2 months ago) by gezelter
File size:	5782 byte(s)
Log Message:	Individual ForceField classes have been removed (they were essentially all duplicates anyway). ForceField has moved to brains, and since only one force field is in play at any time, the ForceFieldFactory and Register methods have been removed.
#	User	Rev	Content
1	gezelter	1502	/*
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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1502	*/
42
43			#ifndef NONBONDED_ELECTROSTATIC_HPP
44			#define NONBONDED_ELECTROSTATIC_HPP
45
46			#include "nonbonded/NonBondedInteraction.hpp"
47			#include "types/AtomType.hpp"
48	gezelter	1725	#include "brains/ForceField.hpp"
49	gezelter	1502	#include "math/SquareMatrix3.hpp"
50			#include "math/CubicSpline.hpp"
51	gezelter	1584	#include "brains/SimInfo.hpp"
52	gezelter	1502
53			namespace OpenMD {
54
55			struct ElectrostaticAtomData {
56			bool is_Charge;
57			bool is_Dipole;
58			bool is_SplitDipole;
59			bool is_Quadrupole;
60	gezelter	1718	bool is_Fluctuating;
61			RealType fixedCharge;
62			RealType hardness;
63			RealType electronegativity;
64			RealType slaterN;
65			RealType slaterZeta;
66	gezelter	1502	RealType dipole_moment;
67			RealType split_dipole_distance;
68			Vector3d quadrupole_moments;
69			};
70	gezelter	1718
71	gezelter	1502	enum ElectrostaticSummationMethod{
72	gezelter	1528	esm_HARD,
73			esm_SWITCHING_FUNCTION,
74			esm_SHIFTED_POTENTIAL,
75			esm_SHIFTED_FORCE,
76			esm_REACTION_FIELD,
77			esm_EWALD_FULL, /*< Ewald methods aren't supported yet /
78			esm_EWALD_PME, /*< Ewald methods aren't supported yet /
79			esm_EWALD_SPME /*< Ewald methods aren't supported yet /
80	gezelter	1502	};
81
82			enum ElectrostaticScreeningMethod{
83			UNDAMPED,
84			DAMPED
85			};
86
87			class Electrostatic : public ElectrostaticInteraction {
88
89			public:
90			Electrostatic();
91			void setForceField(ForceField *ff) {forceField_ = ff;};
92	gezelter	1584	void setSimInfo(SimInfo* info) {info_ = info;};
93	gezelter	1502	void addType(AtomType* atomType);
94	gezelter	1536	virtual void calcForce(InteractionData &idat);
95	gezelter	1545	virtual void calcSelfCorrection(SelfData &sdat);
96	gezelter	1502	virtual string getName() {return name_;}
97	gezelter	1545	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
98	gezelter	1584	void setCutoffRadius( RealType rCut );
99			void setSwitchingRadius( RealType rSwitch );
100	gezelter	1502	void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm );
101			void setElectrostaticScreeningMethod( ElectrostaticScreeningMethod sm );
102			void setDampingAlpha( RealType alpha );
103			void setReactionFieldDielectric( RealType dielectric );
104
105			private:
106			void initialize();
107			string name_;
108			bool initialized_;
109	gezelter	1528	bool haveCutoffRadius_;
110	gezelter	1502	bool haveDampingAlpha_;
111			bool haveDielectric_;
112			bool haveElectroSpline_;
113			std::map<int, AtomType*> ElectrostaticList;
114			std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
115	gezelter	1721	map<pair<AtomType, AtomType>, CubicSpline> Jij; /* coulomb integral */
116	gezelter	1584	SimInfo* info_;
117	gezelter	1502	ForceField* forceField_;
118	gezelter	1528	RealType cutoffRadius_;
119			RealType cutoffRadius2_;
120	gezelter	1502	RealType pre11_;
121			RealType pre12_;
122			RealType pre22_;
123			RealType pre14_;
124			RealType chargeToC_;
125			RealType angstromToM_;
126			RealType debyeToCm_;
127			int np_;
128			ElectrostaticSummationMethod summationMethod_;
129			ElectrostaticScreeningMethod screeningMethod_;
130	gezelter	1528	map<string, ElectrostaticSummationMethod> summationMap_;
131			map<string, ElectrostaticScreeningMethod> screeningMap_;
132	gezelter	1502	RealType dampingAlpha_;
133			RealType alpha2_;
134			RealType alpha4_;
135			RealType alpha6_;
136			RealType alpha8_;
137			RealType dielectric_;
138			RealType constEXP_;
139			RealType rcuti_;
140			RealType rcuti2_;
141			RealType rcuti3_;
142			RealType rcuti4_;
143			RealType alphaPi_;
144			RealType invRootPi_;
145			RealType rrf_;
146			RealType rt_;
147			RealType rrfsq_;
148			RealType preRF_;
149			RealType preRF2_;
150			RealType erfcVal_;
151			RealType derfcVal_;
152			CubicSpline* erfcSpline_;
153			RealType c1_;
154			RealType c2_;
155			RealType c3_;
156			RealType c4_;
157			RealType c5_;
158			RealType c6_;
159			RealType c1c_;
160			RealType c2c_;
161			RealType c3c_;
162			RealType c4c_;
163			RealType c5c_;
164			RealType c6c_;
165			RealType one_third_;
166			};
167			}
168
169
170			#endif