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,
      CONSERVED_QUANTITY,             
      TRANSLATIONAL_KINETIC,
      ROTATIONAL_KINETIC,
      LONG_RANGE_POTENTIAL,   
      SHORT_RANGE_POTENTIAL,
      VANDERWAALS_POTENTIAL,
      ELECTROSTATIC_POTENTIAL,
      BOND_POTENTIAL,
      BEND_POTENTIAL,
      DIHEDRAL_POTENTIAL,
      IMPROPER_POTENTIAL,
      VRAW,
      VHARM,
      PRESSURE_TENSOR_X,
      PRESSURE_TENSOR_Y,
      PRESSURE_TENSOR_Z,  
      BOX_DIPOLE_X,
      BOX_DIPOLE_Y,
      BOX_DIPOLE_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 oopse
#endif //BRAINS_STATS_HPP
Revision:	998
Committed:	Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
File size:	4161 byte(s)
Log Message:	Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	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			namespace oopse {
58
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			CONSERVED_QUANTITY,
74			TRANSLATIONAL_KINETIC,
75			ROTATIONAL_KINETIC,
76			LONG_RANGE_POTENTIAL,
77			SHORT_RANGE_POTENTIAL,
78			VANDERWAALS_POTENTIAL,
79			ELECTROSTATIC_POTENTIAL,
80			BOND_POTENTIAL,
81			BEND_POTENTIAL,
82			DIHEDRAL_POTENTIAL,
83			IMPROPER_POTENTIAL,
84			VRAW,
85			VHARM,
86	tim	541	PRESSURE_TENSOR_X,
87			PRESSURE_TENSOR_Y,
88	chuckv	555	PRESSURE_TENSOR_Z,
89	chrisfen	998	BOX_DIPOLE_X,
90			BOX_DIPOLE_Y,
91			BOX_DIPOLE_Z,
92	gezelter	507	ENDINDEX //internal use
93			};
94	gezelter	246
95	gezelter	507	Stats();
96	tim	963	const RealType& operator [](int index) const {
97	gezelter	507	assert(index >=0 && index < ENDINDEX);
98			return data_[index];
99			}
100	gezelter	246
101	tim	963	RealType& operator [](int index){
102	gezelter	507	assert(index >=0 && index < ENDINDEX);
103			return data_[index];
104			}
105	gezelter	246
106	gezelter	507	static std::string getTitle(int index) {
107			assert(index >=0 && index < ENDINDEX);
108			return title_[index];
109			}
110	gezelter	246
111	gezelter	507	static std::string getUnits(int index) {
112			assert(index >=0 && index < ENDINDEX);
113			return units_[index];
114			}
115	gezelter	246
116	gezelter	507	Mat3x3d getTau() {
117			return tau_;
118			}
119	gezelter	246
120	gezelter	507	void setTau(const Mat3x3d& tau) {
121			tau_ = tau;
122			}
123	tim	681
124			typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
125			static StatsMapType statsMap;
126
127	gezelter	507	private:
128			static void init();
129			static bool isInit_;
130	tim	963	RealType data_[ENDINDEX - BEGININDEX];
131	gezelter	507	static std::string title_[ENDINDEX - BEGININDEX];
132			static std::string units_[ENDINDEX - BEGININDEX];
133			Mat3x3d tau_;
134			};
135	gezelter	246
136	tim	681
137
138	gezelter	246	} //end namespace oopse
139			#endif //BRAINS_STATS_HPP