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.
#	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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef NONBONDED_ELECTROSTATIC_HPP
44	#define NONBONDED_ELECTROSTATIC_HPP
45
46	#include "nonbonded/NonBondedInteraction.hpp"
47	#include "types/AtomType.hpp"
48	#include "brains/ForceField.hpp"
49	#include "math/SquareMatrix3.hpp"
50	#include "math/CubicSpline.hpp"
51	#include "brains/SimInfo.hpp"
52
53	namespace OpenMD {
54
55	struct ElectrostaticAtomData {
56	bool is_Charge;
57	bool is_Dipole;
58	bool is_SplitDipole;
59	bool is_Quadrupole;
60	bool is_Fluctuating;
61	RealType fixedCharge;
62	RealType hardness;
63	RealType electronegativity;
64	RealType slaterN;
65	RealType slaterZeta;
66	RealType dipole_moment;
67	RealType split_dipole_distance;
68	Vector3d quadrupole_moments;
69	};
70
71	enum ElectrostaticSummationMethod{
72	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	};
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	void setSimInfo(SimInfo* info) {info_ = info;};
93	void addType(AtomType* atomType);
94	virtual void calcForce(InteractionData &idat);
95	virtual void calcSelfCorrection(SelfData &sdat);
96	virtual string getName() {return name_;}
97	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
98	void setCutoffRadius( RealType rCut );
99	void setSwitchingRadius( RealType rSwitch );
100	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	bool haveCutoffRadius_;
110	bool haveDampingAlpha_;
111	bool haveDielectric_;
112	bool haveElectroSpline_;
113	std::map<int, AtomType*> ElectrostaticList;
114	std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
115	map<pair<AtomType, AtomType>, CubicSpline> Jij; /* coulomb integral */
116	SimInfo* info_;
117	ForceField* forceField_;
118	RealType cutoffRadius_;
119	RealType cutoffRadius2_;
120	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	map<string, ElectrostaticSummationMethod> summationMap_;
131	map<string, ElectrostaticScreeningMethod> screeningMap_;
132	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