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]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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(DensityData ddat);
    void calcFunctional(FunctionalData fdat);
    void calcForce(InteractionData idat);
    virtual string getName() {return name_;}
   
  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:	1502
Committed:	Sat Oct 2 19:53:32 2010 UTC (14 years, 7 months ago) by gezelter
File size:	3970 byte(s)
Log Message:	Many changes, and we're not quite done with this phase yet.
#	User	Rev	Content
1	gezelter	1489	/*
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] Vardeman & Gezelter, in progress (2009).
40			*/
41
42			#ifndef NONBONDED_SC_HPP
43			#define NONBONDED_SC_HPP
44
45	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
46	gezelter	1489	#include "UseTheForce/ForceField.hpp"
47			#include "math/CubicSpline.hpp"
48
49			namespace OpenMD {
50
51			struct SCAtomData {
52			RealType c;
53			RealType m;
54			RealType n;
55			RealType alpha;
56			RealType epsilon;
57			RealType rCut;
58			};
59
60			struct SCInteractionData {
61			RealType alpha;
62			RealType epsilon;
63			RealType m;
64			RealType n;
65			RealType rCut;
66			RealType vCut;
67			CubicSpline* V;
68			CubicSpline* phi;
69			bool explicitlySet;
70			};
71
72	gezelter	1502	class SC : public MetallicInteraction {
73	gezelter	1489
74			public:
75	gezelter	1502	SC();
76			void setForceField(ForceField *ff) {forceField_ = ff;};
77			void addType(AtomType* atomType);
78			void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType epsilon, RealType m, RealType n, RealType alpha);
79			void calcDensity(DensityData ddat);
80			void calcFunctional(FunctionalData fdat);
81			void calcForce(InteractionData idat);
82			virtual string getName() {return name_;}
83
84	gezelter	1489	private:
85	gezelter	1502	void initialize();
86			SCParam getSCParam(AtomType* atomType);
87			RealType getC(AtomType* atomType);
88			RealType getM(AtomType* atomType);
89			RealType getN(AtomType* atomType);
90			RealType getAlpha(AtomType* atomType);
91			RealType getEpsilon(AtomType* atomType);
92			RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
93			RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
94			RealType getM(AtomType* atomType1, AtomType* atomType2);
95			RealType getN(AtomType* atomType1, AtomType* atomType2);
96	gezelter	1489
97	gezelter	1502	string name_;
98			bool initialized_;
99			map<int, AtomType*> SClist;
100			map<AtomType*, SCAtomData> SCMap;
101			map<pair<AtomType, AtomType>, SCInteractionData> MixingMap;
102			ForceField* forceField_;
103			RealType scRcut_;
104			int np_;
105	gezelter	1489
106			};
107			}
108
109
110			#endif