src/nonbonded/SwitchingFunction.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_SWITCHINGFUNCTION_HPP
#define NONBONDED_SWITCHINGFUNCTION_HPP

#include "math/CubicSpline.hpp"

using namespace std;
namespace OpenMD {

  enum SwitchingFunctionType {
    cubic,
    fifth_order_poly,
  };

  class SwitchingFunction {
    
  public:    
    SwitchingFunction();
    void setSwitchType(SwitchingFunctionType sft);
    void setSwitch(RealType rinner, RealType router);
    bool getSwitch(RealType r2, RealType sw, RealType dswdr, RealType r);
    
  private:
    RealType rin_;
    RealType rout_;
    RealType rin2_;
    RealType rout2_;
    SwitchingFunctionType functionType_;
    bool haveSpline_;
    bool isCubic_;
    int np_;
    CubicSpline* switchSpline_;   
  };
}                  
#endif
Revision:	1530
Committed:	Tue Dec 28 21:47:55 2010 UTC (14 years, 6 months ago) by gezelter
File size:	2851 byte(s)
Log Message:	Moved switching functions and force options over to the C++ side, and removed them from Fortran.
#	User	Rev	Content
1	gezelter	1530	/*
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_SWITCHINGFUNCTION_HPP
43			#define NONBONDED_SWITCHINGFUNCTION_HPP
44
45			#include "math/CubicSpline.hpp"
46
47			using namespace std;
48			namespace OpenMD {
49
50			enum SwitchingFunctionType {
51			cubic,
52			fifth_order_poly,
53			};
54
55			class SwitchingFunction {
56
57			public:
58			SwitchingFunction();
59			void setSwitchType(SwitchingFunctionType sft);
60			void setSwitch(RealType rinner, RealType router);
61			bool getSwitch(RealType r2, RealType sw, RealType dswdr, RealType r);
62
63			private:
64			RealType rin_;
65			RealType rout_;
66			RealType rin2_;
67			RealType rout2_;
68			SwitchingFunctionType functionType_;
69			bool haveSpline_;
70			bool isCubic_;
71			int np_;
72			CubicSpline* switchSpline_;
73			};
74			}
75			#endif