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 "UseTheForce/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:	1718
Committed:	Thu May 24 01:29:59 2012 UTC (13 years, 2 months ago) by gezelter
File size:	5786 byte(s)
Log Message:	Adding fluctuating charges, still a work in progress
#	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 "UseTheForce/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