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_;}
    virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
   
  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:	1505
Committed:	Sun Oct 3 22:18:59 2010 UTC (14 years, 7 months ago) by gezelter
File size:	4047 byte(s)
Log Message:	Less busted than it was on last check-in, but still won't completely build.
#	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] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#ifndef NONBONDED_SC_HPP
43	#define NONBONDED_SC_HPP
44
45	#include "nonbonded/NonBondedInteraction.hpp"
46	#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	class SC : public MetallicInteraction {
73
74	public:
75	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	virtual RealType getSuggestedCutoffRadius(AtomType* at1, AtomType* at2);
84
85	private:
86	void initialize();
87	SCParam getSCParam(AtomType* atomType);
88	RealType getC(AtomType* atomType);
89	RealType getM(AtomType* atomType);
90	RealType getN(AtomType* atomType);
91	RealType getAlpha(AtomType* atomType);
92	RealType getEpsilon(AtomType* atomType);
93	RealType getAlpha(AtomType* atomType1, AtomType* atomType2);
94	RealType getEpsilon(AtomType* atomType1, AtomType* atomType2);
95	RealType getM(AtomType* atomType1, AtomType* atomType2);
96	RealType getN(AtomType* atomType1, AtomType* atomType2);
97
98	string name_;
99	bool initialized_;
100	map<int, AtomType*> SClist;
101	map<AtomType*, SCAtomData> SCMap;
102	map<pair<AtomType, AtomType>, SCInteractionData> MixingMap;
103	ForceField* forceField_;
104	RealType scRcut_;
105	int np_;
106
107	};
108	}
109
110
111	#endif