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.
#	User	Rev	Content
1	gezelter	507	/*
2	chuckv	1402	* Copyright (c) 2005, 2009 The University of Notre Dame. All Rights Reserved.
3	gezelter	246	*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	1390	*
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	gezelter	246	*/
41
42	gezelter	507	/**
43			* @file Stats.hpp
44			* @author tlin
45			* @date 11/04/2004
46			* @time 23:56am
47			* @version 1.0
48			*/
49	gezelter	246
50			#ifndef BRAINS_STATS_HPP
51			#define BRAINS_STATS_HPP
52
53			#include <string>
54	tim	681	#include <map>
55	gezelter	246
56			#include "math/SquareMatrix3.hpp"
57	gezelter	1390	namespace OpenMD {
58	gezelter	246
59	gezelter	507	/**
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	gezelter	1291	HULLVOLUME,
74			GYRVOLUME,
75	gezelter	507	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	cli2	1275	INVERSION_POTENTIAL,
86	gezelter	507	VRAW,
87			VHARM,
88	gezelter	1126	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	chrisfen	998	BOX_DIPOLE_X,
98			BOX_DIPOLE_Y,
99			BOX_DIPOLE_Z,
100	gezelter	1291	TAGGED_PAIR_DISTANCE,
101	skuang	1369	RNEMD_EXCHANGE_TOTAL,
102	chuckv	1402	SHADOWH,
103	chuckv	1638	THERMAL_HELFANDMOMENT_X,
104			THERMAL_HELFANDMOMENT_Y,
105			THERMAL_HELFANDMOMENT_Z,
106	gezelter	507	ENDINDEX //internal use
107			};
108	gezelter	246
109	gezelter	507	Stats();
110	tim	963	const RealType& operator [](int index) const {
111	gezelter	507	assert(index >=0 && index < ENDINDEX);
112			return data_[index];
113			}
114	gezelter	246
115	tim	963	RealType& operator [](int index){
116	gezelter	507	assert(index >=0 && index < ENDINDEX);
117			return data_[index];
118			}
119	gezelter	246
120	gezelter	507	static std::string getTitle(int index) {
121			assert(index >=0 && index < ENDINDEX);
122			return title_[index];
123			}
124	gezelter	246
125	gezelter	507	static std::string getUnits(int index) {
126			assert(index >=0 && index < ENDINDEX);
127			return units_[index];
128			}
129	gezelter	246
130	gezelter	507	Mat3x3d getTau() {
131			return tau_;
132			}
133	gezelter	246
134	gezelter	507	void setTau(const Mat3x3d& tau) {
135			tau_ = tau;
136			}
137	tim	681
138			typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
139			static StatsMapType statsMap;
140
141	gezelter	507	private:
142			static void init();
143			static bool isInit_;
144	tim	963	RealType data_[ENDINDEX - BEGININDEX];
145	gezelter	507	static std::string title_[ENDINDEX - BEGININDEX];
146			static std::string units_[ENDINDEX - BEGININDEX];
147			Mat3x3d tau_;
148			};
149	gezelter	246
150	tim	681
151
152	gezelter	1390	} //end namespace OpenMD
153	gezelter	246	#endif //BRAINS_STATS_HPP