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
 * @version 1.0
 */

#ifndef BRAINS_STATS_HPP
#define BRAINS_STATS_HPP

#include <string>
#include <map>
#include <bitset>

#include "math/SquareMatrix3.hpp"
#include "utils/Accumulator.hpp"
#include "brains/SimInfo.hpp"

using namespace std;
namespace OpenMD {

  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,
      SYSTEM_DIPOLE,
      TAGGED_PAIR_DISTANCE,
      SHADOWH,
      HELFANDMOMENT,
      HEATFLUX,  
      ELECTRONIC_TEMPERATURE,
      ENDINDEX  //internal use
    };

    struct StatsData {
      string title;
      string units;
      string dataType;
      Accumulator* accumulator;
    };
    
    typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
    typedef map<string, StatsIndex> StatsMapType;

    Stats(SimInfo* info);
    void parseStatFileFormat(const std::string& format);
    void collectStats();

    StatsBitSet  getStatsMask();
    StatsMapType getStatsMap();
    void         setStatsMask(StatsBitSet mask);

    string    getTitle(int index); 
    string    getUnits(int index);
    string    getDataType(int index);

    int       getIntData(int index);
    RealType  getRealData(int index);
    Vector3d  getVectorData(int index);
    Mat3x3d   getMatrixData(int index);
    
  private:
    SimInfo* info_;
    void init();
    bool isInit_;
    vector<StatsData> data_;
    StatsBitSet statsMask_;
    StatsMapType statsMap_;
  };
} //end namespace OpenMD
#endif //BRAINS_STATS_HPP
Revision:	1808
Committed:	Mon Oct 22 20:42:10 2012 UTC (12 years, 6 months ago) by gezelter
File size:	4332 byte(s)
Log Message:	A bug fix in the electric field for the new electrostatic code. Also comment fixes for Doxygen
#	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	* @version 1.0
48	*/
49
50	#ifndef BRAINS_STATS_HPP
51	#define BRAINS_STATS_HPP
52
53	#include <string>
54	#include <map>
55	#include <bitset>
56
57	#include "math/SquareMatrix3.hpp"
58	#include "utils/Accumulator.hpp"
59	#include "brains/SimInfo.hpp"
60
61	using namespace std;
62	namespace OpenMD {
63
64	class Stats{
65	public:
66	enum StatsIndex {
67	BEGININDEX = 0, //internal use
68	TIME = BEGININDEX,
69	TOTAL_ENERGY,
70	POTENTIAL_ENERGY,
71	KINETIC_ENERGY,
72	TEMPERATURE,
73	PRESSURE,
74	VOLUME,
75	HULLVOLUME,
76	GYRVOLUME,
77	CONSERVED_QUANTITY,
78	TRANSLATIONAL_KINETIC,
79	ROTATIONAL_KINETIC,
80	LONG_RANGE_POTENTIAL,
81	VANDERWAALS_POTENTIAL,
82	ELECTROSTATIC_POTENTIAL,
83	METALLIC_POTENTIAL,
84	HYDROGENBONDING_POTENTIAL,
85	SHORT_RANGE_POTENTIAL,
86	BOND_POTENTIAL,
87	BEND_POTENTIAL,
88	DIHEDRAL_POTENTIAL,
89	INVERSION_POTENTIAL,
90	RAW_POTENTIAL,
91	RESTRAINT_POTENTIAL,
92	PRESSURE_TENSOR,
93	SYSTEM_DIPOLE,
94	TAGGED_PAIR_DISTANCE,
95	SHADOWH,
96	HELFANDMOMENT,
97	HEATFLUX,
98	ELECTRONIC_TEMPERATURE,
99	ENDINDEX //internal use
100	};
101
102	struct StatsData {
103	string title;
104	string units;
105	string dataType;
106	Accumulator* accumulator;
107	};
108
109	typedef bitset<ENDINDEX-BEGININDEX> StatsBitSet;
110	typedef map<string, StatsIndex> StatsMapType;
111
112	Stats(SimInfo* info);
113	void parseStatFileFormat(const std::string& format);
114	void collectStats();
115
116	StatsBitSet getStatsMask();
117	StatsMapType getStatsMap();
118	void setStatsMask(StatsBitSet mask);
119
120	string getTitle(int index);
121	string getUnits(int index);
122	string getDataType(int index);
123
124	int getIntData(int index);
125	RealType getRealData(int index);
126	Vector3d getVectorData(int index);
127	Mat3x3d getMatrixData(int index);
128
129	private:
130	SimInfo* info_;
131	void init();
132	bool isInit_;
133	vector<StatsData> data_;
134	StatsBitSet statsMask_;
135	StatsMapType statsMap_;
136	};
137	} //end namespace OpenMD
138	#endif //BRAINS_STATS_HPP