src/brains/Stats.hpp

/*
 * Copyright (c) 2005, 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
  
/**
 * @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 OpenMD {

  /**
   * @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,
      SHADOWH,
      THERMAL_HELFANDMOMENT_X,
      THERMAL_HELFANDMOMENT_Y,
      THERMAL_HELFANDMOMENT_Z,
      HEATFLUX_X,
      HEATFLUX_Y,
      HEATFLUX_Z,  
      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];
    }

    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];
  };


} //end namespace OpenMD
#endif //BRAINS_STATS_HPP
Revision:	1723
Committed:	Thu May 24 20:59:54 2012 UTC (12 years, 11 months ago) by gezelter
File size:	4551 byte(s)
Log Message:	Bug fixes for heat flux import
#	Content
1	/*
2	* Copyright (c) 2005, 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] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	/**
44	* @file Stats.hpp
45	* @author tlin
46	* @date 11/04/2004
47	* @time 23:56am
48	* @version 1.0
49	*/
50
51	#ifndef BRAINS_STATS_HPP
52	#define BRAINS_STATS_HPP
53
54	#include <string>
55	#include <map>
56
57	#include "math/SquareMatrix3.hpp"
58	namespace OpenMD {
59
60	/**
61	* @class Stats Stats.hpp "brains/Stats.hpp"
62	*/
63	class Stats{
64	public:
65	enum StatsIndex {
66	BEGININDEX = 0, //internal use
67	TIME = BEGININDEX,
68	TOTAL_ENERGY,
69	POTENTIAL_ENERGY,
70	KINETIC_ENERGY,
71	TEMPERATURE,
72	PRESSURE,
73	VOLUME,
74	HULLVOLUME,
75	GYRVOLUME,
76	CONSERVED_QUANTITY,
77	TRANSLATIONAL_KINETIC,
78	ROTATIONAL_KINETIC,
79	LONG_RANGE_POTENTIAL,
80	SHORT_RANGE_POTENTIAL,
81	VANDERWAALS_POTENTIAL,
82	ELECTROSTATIC_POTENTIAL,
83	BOND_POTENTIAL,
84	BEND_POTENTIAL,
85	DIHEDRAL_POTENTIAL,
86	INVERSION_POTENTIAL,
87	VRAW,
88	VHARM,
89	PRESSURE_TENSOR_XX,
90	PRESSURE_TENSOR_XY,
91	PRESSURE_TENSOR_XZ,
92	PRESSURE_TENSOR_YX,
93	PRESSURE_TENSOR_YY,
94	PRESSURE_TENSOR_YZ,
95	PRESSURE_TENSOR_ZX,
96	PRESSURE_TENSOR_ZY,
97	PRESSURE_TENSOR_ZZ,
98	BOX_DIPOLE_X,
99	BOX_DIPOLE_Y,
100	BOX_DIPOLE_Z,
101	TAGGED_PAIR_DISTANCE,
102	RNEMD_EXCHANGE_TOTAL,
103	SHADOWH,
104	THERMAL_HELFANDMOMENT_X,
105	THERMAL_HELFANDMOMENT_Y,
106	THERMAL_HELFANDMOMENT_Z,
107	HEATFLUX_X,
108	HEATFLUX_Y,
109	HEATFLUX_Z,
110	ENDINDEX //internal use
111	};
112
113	Stats();
114	const RealType& operator [](int index) const {
115	assert(index >=0 && index < ENDINDEX);
116	return data_[index];
117	}
118
119	RealType& operator [](int index){
120	assert(index >=0 && index < ENDINDEX);
121	return data_[index];
122	}
123
124	static std::string getTitle(int index) {
125	assert(index >=0 && index < ENDINDEX);
126	return title_[index];
127	}
128
129	static std::string getUnits(int index) {
130	assert(index >=0 && index < ENDINDEX);
131	return units_[index];
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	};
144
145
146
147	} //end namespace OpenMD
148	#endif //BRAINS_STATS_HPP