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;
    RealType charge;
    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;
    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:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 8 months ago) by gezelter
File size:	5571 byte(s)
Log Message:	updated copyright notices
#	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	RealType charge;
61	RealType dipole_moment;
62	RealType split_dipole_distance;
63	Vector3d quadrupole_moments;
64	};
65
66	enum ElectrostaticSummationMethod{
67	esm_HARD,
68	esm_SWITCHING_FUNCTION,
69	esm_SHIFTED_POTENTIAL,
70	esm_SHIFTED_FORCE,
71	esm_REACTION_FIELD,
72	esm_EWALD_FULL, /*< Ewald methods aren't supported yet /
73	esm_EWALD_PME, /*< Ewald methods aren't supported yet /
74	esm_EWALD_SPME /*< Ewald methods aren't supported yet /
75	};
76
77	enum ElectrostaticScreeningMethod{
78	UNDAMPED,
79	DAMPED
80	};
81
82	class Electrostatic : public ElectrostaticInteraction {
83
84	public:
85	Electrostatic();
86	void setForceField(ForceField *ff) {forceField_ = ff;};
87	void setSimInfo(SimInfo* info) {info_ = info;};
88	void addType(AtomType* atomType);
89	virtual void calcForce(InteractionData &idat);
90	virtual void calcSelfCorrection(SelfData &sdat);
91	virtual string getName() {return name_;}
92	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
93	void setCutoffRadius( RealType rCut );
94	void setSwitchingRadius( RealType rSwitch );
95	void setElectrostaticSummationMethod( ElectrostaticSummationMethod esm );
96	void setElectrostaticScreeningMethod( ElectrostaticScreeningMethod sm );
97	void setDampingAlpha( RealType alpha );
98	void setReactionFieldDielectric( RealType dielectric );
99
100	private:
101	void initialize();
102	string name_;
103	bool initialized_;
104	bool haveCutoffRadius_;
105	bool haveDampingAlpha_;
106	bool haveDielectric_;
107	bool haveElectroSpline_;
108	std::map<int, AtomType*> ElectrostaticList;
109	std::map<AtomType*, ElectrostaticAtomData> ElectrostaticMap;
110	SimInfo* info_;
111	ForceField* forceField_;
112	RealType cutoffRadius_;
113	RealType cutoffRadius2_;
114	RealType pre11_;
115	RealType pre12_;
116	RealType pre22_;
117	RealType pre14_;
118	RealType chargeToC_;
119	RealType angstromToM_;
120	RealType debyeToCm_;
121	int np_;
122	ElectrostaticSummationMethod summationMethod_;
123	ElectrostaticScreeningMethod screeningMethod_;
124	map<string, ElectrostaticSummationMethod> summationMap_;
125	map<string, ElectrostaticScreeningMethod> screeningMap_;
126	RealType dampingAlpha_;
127	RealType alpha2_;
128	RealType alpha4_;
129	RealType alpha6_;
130	RealType alpha8_;
131	RealType dielectric_;
132	RealType constEXP_;
133	RealType rcuti_;
134	RealType rcuti2_;
135	RealType rcuti3_;
136	RealType rcuti4_;
137	RealType alphaPi_;
138	RealType invRootPi_;
139	RealType rrf_;
140	RealType rt_;
141	RealType rrfsq_;
142	RealType preRF_;
143	RealType preRF2_;
144	RealType erfcVal_;
145	RealType derfcVal_;
146	CubicSpline* erfcSpline_;
147	RealType c1_;
148	RealType c2_;
149	RealType c3_;
150	RealType c4_;
151	RealType c5_;
152	RealType c6_;
153	RealType c1c_;
154	RealType c2c_;
155	RealType c3c_;
156	RealType c4c_;
157	RealType c5c_;
158	RealType c6c_;
159	RealType one_third_;
160	};
161	}
162
163
164	#endif