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]  Vardeman & Gezelter, in progress (2009).                        
 */
  
/**
 * @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,
      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 OpenMD
#endif //BRAINS_STATS_HPP
Revision:	1638
Committed:	Fri Sep 23 20:52:24 2011 UTC (13 years, 7 months ago) by chuckv
File size:	4567 byte(s)
Log Message:	Added support to print Thermal Helfand Moment in the stat file.
#	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] Vardeman & Gezelter, in progress (2009).
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 OpenMD {
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	SHADOWH,
103	THERMAL_HELFANDMOMENT_X,
104	THERMAL_HELFANDMOMENT_Y,
105	THERMAL_HELFANDMOMENT_Z,
106	ENDINDEX //internal use
107	};
108
109	Stats();
110	const RealType& operator [](int index) const {
111	assert(index >=0 && index < ENDINDEX);
112	return data_[index];
113	}
114
115	RealType& operator [](int index){
116	assert(index >=0 && index < ENDINDEX);
117	return data_[index];
118	}
119
120	static std::string getTitle(int index) {
121	assert(index >=0 && index < ENDINDEX);
122	return title_[index];
123	}
124
125	static std::string getUnits(int index) {
126	assert(index >=0 && index < ENDINDEX);
127	return units_[index];
128	}
129
130	Mat3x3d getTau() {
131	return tau_;
132	}
133
134	void setTau(const Mat3x3d& tau) {
135	tau_ = tau;
136	}
137
138	typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
139	static StatsMapType statsMap;
140
141	private:
142	static void init();
143	static bool isInit_;
144	RealType data_[ENDINDEX - BEGININDEX];
145	static std::string title_[ENDINDEX - BEGININDEX];
146	static std::string units_[ENDINDEX - BEGININDEX];
147	Mat3x3d tau_;
148	};
149
150
151
152	} //end namespace OpenMD
153	#endif //BRAINS_STATS_HPP