src/math/CubicSpline.hpp

/*
 * Copyright (c) 2005 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 MATH_CUBICSPLINE_HPP
#define MATH_CUBICSPLINE_HPP

#include "config.h"
#include <vector>

using namespace std;
namespace OpenMD {

  class CubicSpline {       
    
  public:    
    CubicSpline();
    virtual ~CubicSpline() {} 
    void addPoint(const RealType xp, const RealType yp);
    void addPoints(const vector<RealType>& xps, const vector<RealType>& yps);
    RealType getValueAt(RealType t);
    pair<RealType, RealType> getValueAndDerivativeAt(RealType t);
    
  private:
    void generate();
    bool isUniform;
    bool generated;
    RealType dx;
    int n;
    vector<pair<RealType, RealType> > data_;
    vector<RealType> b;
    vector<RealType> c;
    vector<RealType> d;    
  };
}

#endif
Revision:	1536
Committed:	Wed Jan 5 14:49:05 2011 UTC (14 years, 9 months ago) by gezelter
Original Path:	*branches/development/src/math/CubicSpline.hpp*
File size:	2833 byte(s)
Log Message:	compiles, builds and runs, but is very slow
#	Content
1	/*
2	* Copyright (c) 2005 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 MATH_CUBICSPLINE_HPP
43	#define MATH_CUBICSPLINE_HPP
44
45	#include "config.h"
46	#include <vector>
47
48	using namespace std;
49	namespace OpenMD {
50
51	class CubicSpline {
52
53	public:
54	CubicSpline();
55	virtual ~CubicSpline() {}
56	void addPoint(const RealType xp, const RealType yp);
57	void addPoints(const vector<RealType>& xps, const vector<RealType>& yps);
58	RealType getValueAt(RealType t);
59	pair<RealType, RealType> getValueAndDerivativeAt(RealType t);
60
61	private:
62	void generate();
63	bool isUniform;
64	bool generated;
65	RealType dx;
66	int n;
67	vector<pair<RealType, RealType> > data_;
68	vector<RealType> b;
69	vector<RealType> c;
70	vector<RealType> d;
71	};
72	}
73
74	#endif