src/nonbonded/SHAPES.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_SHAPES_HPP
#define NONBONDED_SHAPES_HPP

#include "nonbonded/NonBondedInteraction.hpp"
#include "types/ShapeAtomType.hpp"
#include "brains/ForceField.hpp"
#include "math/SquareMatrix3.hpp"

using namespace std;
namespace OpenMD {

  class SHAPES : public VanDerWaalsInteraction {
    
  public:    
    SHAPES();
    void setForceField(ForceField *ff) {forceField_ = ff;};
    void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
    virtual void calcForce(InteractionData &idat);
    
  private:
    void initialize();
    void addShape(ShapeAtomType* atomType);
    void addLJ(AtomType* atomType);
    LJParam  getLJParam(AtomType* atomType);
    RealType getLJSigma(AtomType* atomType);
    RealType getLJEpsilon(AtomType* atomType);
  
    bool initialized_;
    map<int, ShapeAtomType*> ShapesMap;
    map<int, AtomType*> LJMap;   
   
    ForceField* forceField_;
    set<AtomType*> simTypes_;

    int lMax_;
    int mMax_;
  };
}

                               
#endif
Revision:	1895
Committed:	Mon Jul 1 21:09:37 2013 UTC (12 years, 1 month ago) by gezelter
File size:	3205 byte(s)
Log Message:	Speed!
#	User	Rev	Content
1	gezelter	1501	/*
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	1501	*/
42
43			#ifndef NONBONDED_SHAPES_HPP
44			#define NONBONDED_SHAPES_HPP
45
46	gezelter	1502	#include "nonbonded/NonBondedInteraction.hpp"
47	gezelter	1501	#include "types/ShapeAtomType.hpp"
48	gezelter	1725	#include "brains/ForceField.hpp"
49	gezelter	1501	#include "math/SquareMatrix3.hpp"
50
51			using namespace std;
52			namespace OpenMD {
53
54	gezelter	1502	class SHAPES : public VanDerWaalsInteraction {
55	gezelter	1501
56			public:
57	gezelter	1502	SHAPES();
58			void setForceField(ForceField *ff) {forceField_ = ff;};
59	gezelter	1895	void setSimulatedAtomTypes(set<AtomType*> &simtypes) {simTypes_ = simtypes;};
60	gezelter	1536	virtual void calcForce(InteractionData &idat);
61	gezelter	1501
62			private:
63	gezelter	1502	void initialize();
64	gezelter	1505	void addShape(ShapeAtomType* atomType);
65			void addLJ(AtomType* atomType);
66	gezelter	1502	LJParam getLJParam(AtomType* atomType);
67			RealType getLJSigma(AtomType* atomType);
68			RealType getLJEpsilon(AtomType* atomType);
69	gezelter	1501
70	gezelter	1502	bool initialized_;
71	gezelter	1505	map<int, ShapeAtomType*> ShapesMap;
72			map<int, AtomType*> LJMap;
73
74	gezelter	1502	ForceField* forceField_;
75	gezelter	1895	set<AtomType*> simTypes_;
76
77	gezelter	1502	int lMax_;
78			int mMax_;
79	gezelter	1501	};
80			}
81
82
83			#endif