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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#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(const RealType& t);
    pair<RealType, RealType> getLimits();
    void getValueAt(const RealType& t, RealType& v);
    void getValueAndDerivativeAt(const RealType& t, RealType& v, RealType& d);
    
  private:
    void generate();
    std::vector<int> sort_permutation(std::vector<RealType>& v);
    std::vector<RealType> apply_permutation(std::vector<RealType> const& v,
                                            std::vector<int> const& p);
    
    bool isUniform;
    bool generated;
    RealType dx, dt, yval, dydx;
    int n, j;
    vector<RealType> x_;
    vector<RealType> y_;
    vector<RealType> b;
    vector<RealType> c;
    vector<RealType> d;    
  };

  class Comparator{
    std::vector<RealType>& _v;
  public:
    Comparator(std::vector<RealType>& v) : _v(v) {}
    bool operator()(size_t i, size_t j){
      return _v[i] < _v[j];
    }
  };
}

#endif
Revision:	2057
Committed:	Tue Mar 3 15:22:26 2015 UTC (10 years, 8 months ago) by gezelter
File size:	3451 byte(s)
Log Message:	Performance improvements, Removed CutoffPolicy
#	User	Rev	Content
1	gezelter	1475	/*
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	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	1475	*/
42
43			#ifndef MATH_CUBICSPLINE_HPP
44			#define MATH_CUBICSPLINE_HPP
45
46			#include "config.h"
47			#include <vector>
48
49			using namespace std;
50			namespace OpenMD {
51
52			class CubicSpline {
53
54			public:
55			CubicSpline();
56			virtual ~CubicSpline() {}
57	gezelter	1536	void addPoint(const RealType xp, const RealType yp);
58	gezelter	1475	void addPoints(const vector<RealType>& xps, const vector<RealType>& yps);
59	gezelter	1879	RealType getValueAt(const RealType& t);
60	gezelter	1928	pair<RealType, RealType> getLimits();
61	gezelter	1879	void getValueAt(const RealType& t, RealType& v);
62			void getValueAndDerivativeAt(const RealType& t, RealType& v, RealType& d);
63	gezelter	1475
64			private:
65	gezelter	1479	void generate();
66	gezelter	2057	std::vector<int> sort_permutation(std::vector<RealType>& v);
67			std::vector<RealType> apply_permutation(std::vector<RealType> const& v,
68			std::vector<int> const& p);
69
70	gezelter	1475	bool isUniform;
71			bool generated;
72	gezelter	1879	RealType dx, dt, yval, dydx;
73			int n, j;
74	gezelter	2057	vector<RealType> x_;
75			vector<RealType> y_;
76	gezelter	1475	vector<RealType> b;
77			vector<RealType> c;
78			vector<RealType> d;
79			};
80	gezelter	2057
81			class Comparator{
82			std::vector<RealType>& _v;
83			public:
84			Comparator(std::vector<RealType>& v) : _v(v) {}
85			bool operator()(size_t i, size_t j){
86			return _v[i] < _v[j];
87			}
88			};
89	gezelter	1475	}
90
91			#endif