src/nonbonded/SC.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_SC_HPP
#define NONBONDED_SC_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "UseTheForce/ForceField.hpp"
#include "math/CubicSpline.hpp"

namespace OpenMD {

  struct SCAtomData {
    RealType c;
    RealType m;
    RealType n;
    RealType alpha;
    RealType epsilon;
    RealType rCut;
  };
  
  struct SCInteractionData {
    RealType alpha;
    RealType epsilon;
    RealType m;
    RealType n;
    RealType rCut;
    RealType vCut;
    CubicSpline* V;
    CubicSpline* phi;
    bool explicitlySet;
  };
    
  class SC : public MetallicInteraction {
    
  public:    
    SC();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void addType(AtomType* atomType);
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha);
    void calcDensity(InteractionData &idat);
    void calcFunctional(SelfData &sdat);
    void calcForce(InteractionData &idat);
    virtual string getName() {return name_;}
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
   
  private:
    void initialize();
    SCParam getSCParam(AtomType* atomType);
    RealType getC(AtomType* atomType);
    RealType getM(AtomType* atomType);
    RealType getN(AtomType* atomType);
    RealType getAlpha(AtomType* atomType);
    RealType getEpsilon(AtomType* atomType);
    RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
    RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
    RealType getM(AtomType* atomType1, AtomType* atomType2);
    RealType getN(AtomType* atomType1, AtomType* atomType2);
    
    string name_;
    bool initialized_;
    map<int, AtomType*> SClist;
    map<AtomType*, SCAtomData> SCMap;
    map<pair<AtomType*, AtomType*>, SCInteractionData> MixingMap;
    ForceField* forceField_;
    RealType scRcut_;
    int np_;
    
  };
}

                               
#endif
Revision:	1665
Committed:	Tue Nov 22 20:38:56 2011 UTC (13 years, 8 months ago) by gezelter
File size:	4119 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_SC_HPP
44	#define NONBONDED_SC_HPP
45
46	#include "nonbonded/NonBondedInteraction.hpp"
47	#include "UseTheForce/ForceField.hpp"
48	#include "math/CubicSpline.hpp"
49
50	namespace OpenMD {
51
52	struct SCAtomData {
53	RealType c;
54	RealType m;
55	RealType n;
56	RealType alpha;
57	RealType epsilon;
58	RealType rCut;
59	};
60
61	struct SCInteractionData {
62	RealType alpha;
63	RealType epsilon;
64	RealType m;
65	RealType n;
66	RealType rCut;
67	RealType vCut;
68	CubicSpline* V;
69	CubicSpline* phi;
70	bool explicitlySet;
71	};
72
73	class SC : public MetallicInteraction {
74
75	public:
76	SC();
77	void setForceField(ForceField *ff) {forceField_ = ff;};
78	void addType(AtomType* atomType);
79	void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha);
80	void calcDensity(InteractionData &idat);
81	void calcFunctional(SelfData &sdat);
82	void calcForce(InteractionData &idat);
83	virtual string getName() {return name_;}
84	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
85
86	private:
87	void initialize();
88	SCParam getSCParam(AtomType* atomType);
89	RealType getC(AtomType* atomType);
90	RealType getM(AtomType* atomType);
91	RealType getN(AtomType* atomType);
92	RealType getAlpha(AtomType* atomType);
93	RealType getEpsilon(AtomType* atomType);
94	RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
95	RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
96	RealType getM(AtomType* atomType1, AtomType* atomType2);
97	RealType getN(AtomType* atomType1, AtomType* atomType2);
98
99	string name_;
100	bool initialized_;
101	map<int, AtomType*> SClist;
102	map<AtomType*, SCAtomData> SCMap;
103	map<pair<AtomType, AtomType>, SCInteractionData> MixingMap;
104	ForceField* forceField_;
105	RealType scRcut_;
106	int np_;
107
108	};
109	}
110
111
112	#endif