src/nonbonded/RepulsivePower.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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef NONBONDED_REPULSIVEPOWER_HPP
#define NONBONDED_REPULSIVEPOWER_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/AtomType.hpp"
#include "brains/ForceField.hpp"
#include "math/Vector3.hpp"

using namespace std;
namespace OpenMD {

  struct RPInteractionData {
    RealType sigma;
    RealType epsilon;
    RealType sigmai;
    int nRep;
  };

  class RepulsivePower : public VanDerWaalsInteraction {
    
  public:    
    RepulsivePower();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
    void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon, int nRep);
    virtual void calcForce(InteractionData &idat);
    virtual string getName() {return name_;}
    virtual int getHash() { return REPULSIVEPOWER_INTERACTION; }
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes);
    
  private:
    void initialize();
    void getNRepulsionFunc(const RealType &r, int &n, RealType &pot, RealType &deriv);

    bool initialized_;

    set<int> RPtypes;                  /**< The set of AtomType idents that are RP types */
    vector<int> RPtids;                /**< The mapping from AtomType ident -> RP type ident */
    vector<vector<RPInteractionData> > MixingMap;  /**< The mixing
                                                      parameters
                                                      between two RP
                                                      types */

    ForceField* forceField_;    
    set<AtomType*> simTypes_;
    string name_;

  };
}

                               
#endif
Revision:	1927
Committed:	Wed Aug 14 20:19:19 2013 UTC (11 years, 11 months ago) by gezelter
File size:	3879 byte(s)
Log Message:	FlucRho/EAM initial commit
#	User	Rev	Content
1	gezelter	1624	/*
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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	1624	*/
42
43			#ifndef NONBONDED_REPULSIVEPOWER_HPP
44			#define NONBONDED_REPULSIVEPOWER_HPP
45
46			#include "nonbonded/NonBondedInteraction.hpp"
47			#include "types/AtomType.hpp"
48	gezelter	1725	#include "brains/ForceField.hpp"
49	gezelter	1624	#include "math/Vector3.hpp"
50
51			using namespace std;
52			namespace OpenMD {
53
54			struct RPInteractionData {
55			RealType sigma;
56			RealType epsilon;
57			RealType sigmai;
58			int nRep;
59			};
60
61			class RepulsivePower : public VanDerWaalsInteraction {
62
63			public:
64			RepulsivePower();
65			void setForceField(ForceField *ff) {forceField_ = ff;};
66	gezelter	1895	void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
67	gezelter	1624	void addExplicitInteraction(AtomType* atype1, AtomType* atype2, RealType sigma, RealType epsilon, int nRep);
68			virtual void calcForce(InteractionData &idat);
69			virtual string getName() {return name_;}
70	gezelter	1927	virtual int getHash() { return REPULSIVEPOWER_INTERACTION; }
71	gezelter	1624	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes);
72
73			private:
74			void initialize();
75	gezelter	1895	void getNRepulsionFunc(const RealType &r, int &n, RealType &pot, RealType &deriv);
76	gezelter	1624
77			bool initialized_;
78	gezelter	1895
79			set<int> RPtypes; /*< The set of AtomType idents that are RP types /
80			vector<int> RPtids; /*< The mapping from AtomType ident -> RP type ident /
81			vector<vector<RPInteractionData> > MixingMap; /**< The mixing
82			parameters
83			between two RP
84			types */
85
86	gezelter	1624	ForceField* forceField_;
87	gezelter	1895	set<AtomType*> simTypes_;
88	gezelter	1624	string name_;
89
90			};
91			}
92
93
94			#endif