src/brains/Stats.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
  
/**
 * @file Stats.hpp
 * @author tlin
 * @date 11/04/2004
 * @time 23:56am
 * @version 1.0
 */

#ifndef BRAINS_STATS_HPP
#define BRAINS_STATS_HPP

#include <string>
#include <map>

#include "math/SquareMatrix3.hpp"
namespace oopse {

  /**
   * @class Stats Stats.hpp "brains/Stats.hpp"
   */
  class Stats{
  public:
    enum StatsIndex {
      BEGININDEX = 0,  //internal use
      TIME = BEGININDEX,            
      TOTAL_ENERGY,
      POTENTIAL_ENERGY,
      KINETIC_ENERGY,
      TEMPERATURE,
      PRESSURE,
      VOLUME,
      HULLVOLUME,
      GYRVOLUME,
      CONSERVED_QUANTITY,             
      TRANSLATIONAL_KINETIC,
      ROTATIONAL_KINETIC,
      LONG_RANGE_POTENTIAL,   
      SHORT_RANGE_POTENTIAL,
      VANDERWAALS_POTENTIAL,
      ELECTROSTATIC_POTENTIAL,
      BOND_POTENTIAL,
      BEND_POTENTIAL,
      DIHEDRAL_POTENTIAL,
      INVERSION_POTENTIAL,
      VRAW,
      VHARM,
      PRESSURE_TENSOR_XX,
      PRESSURE_TENSOR_XY,
      PRESSURE_TENSOR_XZ,
      PRESSURE_TENSOR_YX,
      PRESSURE_TENSOR_YY,
      PRESSURE_TENSOR_YZ,
      PRESSURE_TENSOR_ZX,
      PRESSURE_TENSOR_ZY,
      PRESSURE_TENSOR_ZZ,
      BOX_DIPOLE_X,
      BOX_DIPOLE_Y,
      BOX_DIPOLE_Z,
      TAGGED_PAIR_DISTANCE,
      RNEMD_EXCHANGE_TOTAL,
      ENDINDEX  //internal use
    };

    Stats();
    const RealType& operator [](int index) const {
      assert(index >=0 && index < ENDINDEX);
      return data_[index];
    }

    RealType& operator [](int index){
      assert(index >=0 && index < ENDINDEX);            
      return data_[index];
    }
        
    static std::string getTitle(int index) {
      assert(index >=0 && index < ENDINDEX);
      return title_[index];
    }

    static std::string getUnits(int index) {
      assert(index >=0 && index < ENDINDEX);
      return units_[index];
    }

    Mat3x3d getTau() {
      return tau_;
    }
        
    void setTau(const Mat3x3d& tau) {
      tau_ = tau;
    }

    typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
    static  StatsMapType statsMap;
  
  private:
    static void init();
    static bool isInit_;
    RealType data_[ENDINDEX - BEGININDEX];
    static std::string title_[ENDINDEX - BEGININDEX];
    static std::string units_[ENDINDEX - BEGININDEX];
    Mat3x3d tau_;
  };


} //end namespace oopse
#endif //BRAINS_STATS_HPP
Revision:	1369
Committed:	Mon Oct 19 13:40:11 2009 UTC (15 years, 6 months ago) by skuang
File size:	4410 byte(s)
Log Message:	RNEMD temperature and exchange reporting
#	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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	/**
43	* @file Stats.hpp
44	* @author tlin
45	* @date 11/04/2004
46	* @time 23:56am
47	* @version 1.0
48	*/
49
50	#ifndef BRAINS_STATS_HPP
51	#define BRAINS_STATS_HPP
52
53	#include <string>
54	#include <map>
55
56	#include "math/SquareMatrix3.hpp"
57	namespace oopse {
58
59	/**
60	* @class Stats Stats.hpp "brains/Stats.hpp"
61	*/
62	class Stats{
63	public:
64	enum StatsIndex {
65	BEGININDEX = 0, //internal use
66	TIME = BEGININDEX,
67	TOTAL_ENERGY,
68	POTENTIAL_ENERGY,
69	KINETIC_ENERGY,
70	TEMPERATURE,
71	PRESSURE,
72	VOLUME,
73	HULLVOLUME,
74	GYRVOLUME,
75	CONSERVED_QUANTITY,
76	TRANSLATIONAL_KINETIC,
77	ROTATIONAL_KINETIC,
78	LONG_RANGE_POTENTIAL,
79	SHORT_RANGE_POTENTIAL,
80	VANDERWAALS_POTENTIAL,
81	ELECTROSTATIC_POTENTIAL,
82	BOND_POTENTIAL,
83	BEND_POTENTIAL,
84	DIHEDRAL_POTENTIAL,
85	INVERSION_POTENTIAL,
86	VRAW,
87	VHARM,
88	PRESSURE_TENSOR_XX,
89	PRESSURE_TENSOR_XY,
90	PRESSURE_TENSOR_XZ,
91	PRESSURE_TENSOR_YX,
92	PRESSURE_TENSOR_YY,
93	PRESSURE_TENSOR_YZ,
94	PRESSURE_TENSOR_ZX,
95	PRESSURE_TENSOR_ZY,
96	PRESSURE_TENSOR_ZZ,
97	BOX_DIPOLE_X,
98	BOX_DIPOLE_Y,
99	BOX_DIPOLE_Z,
100	TAGGED_PAIR_DISTANCE,
101	RNEMD_EXCHANGE_TOTAL,
102	ENDINDEX //internal use
103	};
104
105	Stats();
106	const RealType& operator [](int index) const {
107	assert(index >=0 && index < ENDINDEX);
108	return data_[index];
109	}
110
111	RealType& operator [](int index){
112	assert(index >=0 && index < ENDINDEX);
113	return data_[index];
114	}
115
116	static std::string getTitle(int index) {
117	assert(index >=0 && index < ENDINDEX);
118	return title_[index];
119	}
120
121	static std::string getUnits(int index) {
122	assert(index >=0 && index < ENDINDEX);
123	return units_[index];
124	}
125
126	Mat3x3d getTau() {
127	return tau_;
128	}
129
130	void setTau(const Mat3x3d& tau) {
131	tau_ = tau;
132	}
133
134	typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
135	static StatsMapType statsMap;
136
137	private:
138	static void init();
139	static bool isInit_;
140	RealType data_[ENDINDEX - BEGININDEX];
141	static std::string title_[ENDINDEX - BEGININDEX];
142	static std::string units_[ENDINDEX - BEGININDEX];
143	Mat3x3d tau_;
144	};
145
146
147
148	} //end namespace oopse
149	#endif //BRAINS_STATS_HPP