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,
      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:	1402
Committed:	Fri Jan 8 17:15:27 2010 UTC (15 years, 4 months ago) by chuckv
Original Path:	*trunk/src/brains/Stats.hpp*
File size:	4474 byte(s)
Log Message:	Added preliminary code for Alpha Hull calculation using qhull. Added preliminary support to SMIPD to support Alpha Hull. Alpha Hull does not yet add the correct things to triangle to be returned to SMPID. Preliminary changes for shadow hamiltonian integrator. Chages to md files so they will work in openMD.
#	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	gezelter	507	ENDINDEX //internal use
104			};
105	gezelter	246
106	gezelter	507	Stats();
107	tim	963	const RealType& operator [](int index) const {
108	gezelter	507	assert(index >=0 && index < ENDINDEX);
109			return data_[index];
110			}
111	gezelter	246
112	tim	963	RealType& operator [](int index){
113	gezelter	507	assert(index >=0 && index < ENDINDEX);
114			return data_[index];
115			}
116	gezelter	246
117	gezelter	507	static std::string getTitle(int index) {
118			assert(index >=0 && index < ENDINDEX);
119			return title_[index];
120			}
121	gezelter	246
122	gezelter	507	static std::string getUnits(int index) {
123			assert(index >=0 && index < ENDINDEX);
124			return units_[index];
125			}
126	gezelter	246
127	gezelter	507	Mat3x3d getTau() {
128			return tau_;
129			}
130	gezelter	246
131	gezelter	507	void setTau(const Mat3x3d& tau) {
132			tau_ = tau;
133			}
134	tim	681
135			typedef std::map<std::string, Stats::StatsIndex> StatsMapType;
136			static StatsMapType statsMap;
137
138	gezelter	507	private:
139			static void init();
140			static bool isInit_;
141	tim	963	RealType data_[ENDINDEX - BEGININDEX];
142	gezelter	507	static std::string title_[ENDINDEX - BEGININDEX];
143			static std::string units_[ENDINDEX - BEGININDEX];
144			Mat3x3d tau_;
145			};
146	gezelter	246
147	tim	681
148
149	gezelter	1390	} //end namespace OpenMD
150	gezelter	246	#endif //BRAINS_STATS_HPP