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,   
      VANDERWAALS_POTENTIAL,
      ELECTROSTATIC_POTENTIAL,
      METALLIC_POTENTIAL,
      HYDROGENBONDING_POTENTIAL,
      SHORT_RANGE_POTENTIAL,
      BOND_POTENTIAL,
      BEND_POTENTIAL,
      DIHEDRAL_POTENTIAL,
      INVERSION_POTENTIAL,
      RAW_POTENTIAL,
      RESTRAINT_POTENTIAL,
      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:	1760
Committed:	Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
File size:	4633 byte(s)
Log Message:	Some bugfixes (CholeskyDecomposition), more work on fluctuating charges, migrating stats stuff into frameData
#	User	Rev	Content
1	gezelter	1710	/*
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			VANDERWAALS_POTENTIAL,
81			ELECTROSTATIC_POTENTIAL,
82	gezelter	1760	METALLIC_POTENTIAL,
83			HYDROGENBONDING_POTENTIAL,
84			SHORT_RANGE_POTENTIAL,
85	gezelter	1710	BOND_POTENTIAL,
86			BEND_POTENTIAL,
87			DIHEDRAL_POTENTIAL,
88			INVERSION_POTENTIAL,
89	gezelter	1760	RAW_POTENTIAL,
90			RESTRAINT_POTENTIAL,
91	gezelter	1710	PRESSURE_TENSOR_XX,
92			PRESSURE_TENSOR_XY,
93			PRESSURE_TENSOR_XZ,
94			PRESSURE_TENSOR_YX,
95			PRESSURE_TENSOR_YY,
96			PRESSURE_TENSOR_YZ,
97			PRESSURE_TENSOR_ZX,
98			PRESSURE_TENSOR_ZY,
99			PRESSURE_TENSOR_ZZ,
100			BOX_DIPOLE_X,
101			BOX_DIPOLE_Y,
102			BOX_DIPOLE_Z,
103			TAGGED_PAIR_DISTANCE,
104			RNEMD_EXCHANGE_TOTAL,
105			SHADOWH,
106	gezelter	1723	THERMAL_HELFANDMOMENT_X,
107			THERMAL_HELFANDMOMENT_Y,
108			THERMAL_HELFANDMOMENT_Z,
109			HEATFLUX_X,
110			HEATFLUX_Y,
111			HEATFLUX_Z,
112	gezelter	1710	ENDINDEX //internal use
113			};
114
115			Stats();
116			const RealType& operator [](int index) const {
117			assert(index >=0 && index < ENDINDEX);
118			return data_[index];
119			}
120
121			RealType& operator [](int index){
122			assert(index >=0 && index < ENDINDEX);
123			return data_[index];
124			}
125
126			static std::string getTitle(int index) {
127			assert(index >=0 && index < ENDINDEX);
128			return title_[index];
129			}
130
131			static std::string getUnits(int index) {
132			assert(index >=0 && index < ENDINDEX);
133			return units_[index];
134			}
135
136			typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
137			static StatsMapType statsMap;
138
139			private:
140			static void init();
141			static bool isInit_;
142			RealType data_[ENDINDEX - BEGININDEX];
143			static std::string title_[ENDINDEX - BEGININDEX];
144			static std::string units_[ENDINDEX - BEGININDEX];
145			};
146
147
148
149			} //end namespace OpenMD
150			#endif //BRAINS_STATS_HPP