src/brains/Stats.cpp

/*
 * 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.cpp
 * @author tlin
 * @date 11/04/2004
 * @time 14:26am
 * @version 1.0
 */

#include "brains/Stats.hpp"

namespace oopse {

  bool Stats::isInit_ = false;
  std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
  std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
  Stats::StatsMapType Stats::statsMap;
  Stats::Stats() {

    if (!isInit_) {
      init();
      isInit_ = true;
    }

  }

  void Stats::init() {

    Stats::title_[TIME] = "Time";
    Stats::title_[TOTAL_ENERGY] = "Total Energy";
    Stats::title_[POTENTIAL_ENERGY] = "Potential Energy";
    Stats::title_[KINETIC_ENERGY] = "Kinetic Energy";
    Stats::title_[TEMPERATURE] = "Temperature";
    Stats::title_[PRESSURE] = "Pressure";
    Stats::title_[VOLUME] = "Volume";
    Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity";             
    Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic";
    Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic";
    Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
    Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
    Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential";
    Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";    
    Stats::title_[BOND_POTENTIAL] = "Bond Potential";
    Stats::title_[BEND_POTENTIAL] = "Bend Potential";
    Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
    Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential";
    Stats::title_[VRAW] = "Raw Potential";
    Stats::title_[VHARM] = "Harmonic Potential";
    Stats::title_[PRESSURE_TENSOR_X] = "pressure tensor x";
    Stats::title_[PRESSURE_TENSOR_Y] = "pressure tensor y";
    Stats::title_[PRESSURE_TENSOR_Z] = "pressure tensor z";
    Stats::title_[BOX_DIPOLE_X] = "box dipole x";
    Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
    Stats::title_[BOX_DIPOLE_Z] = "box dipole z";

    Stats::units_[TIME] = "fs";
    Stats::units_[TOTAL_ENERGY] = "kcal/mol";
    Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
    Stats::units_[KINETIC_ENERGY] = "kcal/mol";
    Stats::units_[TEMPERATURE] = "K";
    Stats::units_[PRESSURE] = "atm";
    Stats::units_[VOLUME] = "A^3";
    Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";             
    Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
    Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
    Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
    Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
    Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
    Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
    Stats::units_[BOND_POTENTIAL] = "kcal/mol";
    Stats::units_[BEND_POTENTIAL] = "kcal/mol";
    Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
    Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol";
    Stats::units_[VRAW] = "kcal/mol";
    Stats::units_[VHARM] = "kcal/mol";
    Stats::units_[PRESSURE_TENSOR_X] = "amu*fs^-2*Ang^-1";
    Stats::units_[PRESSURE_TENSOR_Y] = "amu*fs^-2*Ang^-1";
    Stats::units_[PRESSURE_TENSOR_Z] = "amu*fs^-2*Ang^-1";
    Stats::units_[BOX_DIPOLE_X] = "C*m";
    Stats::units_[BOX_DIPOLE_Y] = "C*m";
    Stats::units_[BOX_DIPOLE_Z] = "C*m";

    Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
    Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
    Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
    Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
    Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
    Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
    Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
    Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
    Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
    Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("IMPROPER_POTENTIAL", IMPROPER_POTENTIAL));
    Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));    
    Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));    
    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_X", PRESSURE_TENSOR_X));    
    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Y", PRESSURE_TENSOR_Y));    
    Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Z", PRESSURE_TENSOR_Z));    
    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));    
    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));    
    Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));    
  }

}
Revision:	998
Committed:	Mon Jul 3 13:18:43 2006 UTC (19 years, 3 months ago) by chrisfen
File size:	7602 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.cpp
44			* @author tlin
45			* @date 11/04/2004
46			* @time 14:26am
47			* @version 1.0
48			*/
49	gezelter	246
50			#include "brains/Stats.hpp"
51
52			namespace oopse {
53
54	gezelter	507	bool Stats::isInit_ = false;
55			std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
56			std::string Stats::units_[Stats::ENDINDEX - Stats::BEGININDEX];
57	tim	681	Stats::StatsMapType Stats::statsMap;
58	gezelter	507	Stats::Stats() {
59	gezelter	246
60			if (!isInit_) {
61	gezelter	507	init();
62			isInit_ = true;
63	gezelter	246	}
64
65	gezelter	507	}
66	gezelter	246
67	gezelter	507	void Stats::init() {
68	gezelter	246
69			Stats::title_[TIME] = "Time";
70			Stats::title_[TOTAL_ENERGY] = "Total Energy";
71			Stats::title_[POTENTIAL_ENERGY] = "Potential Energy";
72			Stats::title_[KINETIC_ENERGY] = "Kinetic Energy";
73			Stats::title_[TEMPERATURE] = "Temperature";
74			Stats::title_[PRESSURE] = "Pressure";
75			Stats::title_[VOLUME] = "Volume";
76			Stats::title_[CONSERVED_QUANTITY] = "Conserved Quantity";
77			Stats::title_[TRANSLATIONAL_KINETIC] = "Translational Kinetic";
78			Stats::title_[ROTATIONAL_KINETIC] = "Rotational Kinetic";
79			Stats::title_[LONG_RANGE_POTENTIAL] = "Long Range Potential";
80			Stats::title_[SHORT_RANGE_POTENTIAL] = "Short Range Potential";
81			Stats::title_[VANDERWAALS_POTENTIAL] = "van der waals Potential";
82	tim	681	Stats::title_[ELECTROSTATIC_POTENTIAL] = "Electrostatic Potential";
83	gezelter	246	Stats::title_[BOND_POTENTIAL] = "Bond Potential";
84			Stats::title_[BEND_POTENTIAL] = "Bend Potential";
85			Stats::title_[DIHEDRAL_POTENTIAL] = "Dihedral Potential";
86			Stats::title_[IMPROPER_POTENTIAL] = "Improper Potential";
87			Stats::title_[VRAW] = "Raw Potential";
88			Stats::title_[VHARM] = "Harmonic Potential";
89	chrisfen	998	Stats::title_[PRESSURE_TENSOR_X] = "pressure tensor x";
90			Stats::title_[PRESSURE_TENSOR_Y] = "pressure tensor y";
91			Stats::title_[PRESSURE_TENSOR_Z] = "pressure tensor z";
92			Stats::title_[BOX_DIPOLE_X] = "box dipole x";
93			Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
94			Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
95	gezelter	246
96			Stats::units_[TIME] = "fs";
97			Stats::units_[TOTAL_ENERGY] = "kcal/mol";
98			Stats::units_[POTENTIAL_ENERGY] = "kcal/mol";
99			Stats::units_[KINETIC_ENERGY] = "kcal/mol";
100			Stats::units_[TEMPERATURE] = "K";
101			Stats::units_[PRESSURE] = "atm";
102			Stats::units_[VOLUME] = "A^3";
103			Stats::units_[CONSERVED_QUANTITY] = "kcal/mol";
104			Stats::units_[TRANSLATIONAL_KINETIC] = "kcal/mol";
105			Stats::units_[ROTATIONAL_KINETIC] = "kcal/mol";
106			Stats::units_[LONG_RANGE_POTENTIAL] = "kcal/mol";
107			Stats::units_[SHORT_RANGE_POTENTIAL] = "kcal/mol";
108			Stats::units_[VANDERWAALS_POTENTIAL] = "kcal/mol";
109	tim	681	Stats::units_[ELECTROSTATIC_POTENTIAL] = "kcal/mol";
110	gezelter	246	Stats::units_[BOND_POTENTIAL] = "kcal/mol";
111			Stats::units_[BEND_POTENTIAL] = "kcal/mol";
112			Stats::units_[DIHEDRAL_POTENTIAL] = "kcal/mol";
113			Stats::units_[IMPROPER_POTENTIAL] = "kcal/mol";
114			Stats::units_[VRAW] = "kcal/mol";
115			Stats::units_[VHARM] = "kcal/mol";
116	tim	541	Stats::units_[PRESSURE_TENSOR_X] = "amufs^-2Ang^-1";
117			Stats::units_[PRESSURE_TENSOR_Y] = "amufs^-2Ang^-1";
118			Stats::units_[PRESSURE_TENSOR_Z] = "amufs^-2Ang^-1";
119	chrisfen	998	Stats::units_[BOX_DIPOLE_X] = "C*m";
120			Stats::units_[BOX_DIPOLE_Y] = "C*m";
121			Stats::units_[BOX_DIPOLE_Z] = "C*m";
122	tim	681
123			Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
124			Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
125			Stats::statsMap.insert(StatsMapType::value_type("POTENTIAL_ENERGY", POTENTIAL_ENERGY));
126			Stats::statsMap.insert(StatsMapType::value_type("KINETIC_ENERGY", KINETIC_ENERGY));
127			Stats::statsMap.insert(StatsMapType::value_type("TEMPERATURE", TEMPERATURE));
128			Stats::statsMap.insert(StatsMapType::value_type("PRESSURE", PRESSURE));
129			Stats::statsMap.insert(StatsMapType::value_type("VOLUME", VOLUME));
130			Stats::statsMap.insert(StatsMapType::value_type("CONSERVED_QUANTITY", CONSERVED_QUANTITY));
131			Stats::statsMap.insert(StatsMapType::value_type("TRANSLATIONAL_KINETIC", TRANSLATIONAL_KINETIC));
132			Stats::statsMap.insert(StatsMapType::value_type("ROTATIONAL_KINETIC", ROTATIONAL_KINETIC));
133			Stats::statsMap.insert(StatsMapType::value_type("LONG_RANGE_POTENTIAL", LONG_RANGE_POTENTIAL));
134			Stats::statsMap.insert(StatsMapType::value_type("SHORT_RANGE_POTENTIAL", SHORT_RANGE_POTENTIAL));
135			Stats::statsMap.insert(StatsMapType::value_type("VANDERWAALS_POTENTIAL", VANDERWAALS_POTENTIAL));
136			Stats::statsMap.insert(StatsMapType::value_type("ELECTROSTATIC_POTENTIAL", ELECTROSTATIC_POTENTIAL));
137			Stats::statsMap.insert(StatsMapType::value_type("BOND_POTENTIAL", BOND_POTENTIAL));
138			Stats::statsMap.insert(StatsMapType::value_type("BEND_POTENTIAL", BEND_POTENTIAL));
139			Stats::statsMap.insert(StatsMapType::value_type("DIHEDRAL_POTENTIAL", DIHEDRAL_POTENTIAL));
140			Stats::statsMap.insert(StatsMapType::value_type("IMPROPER_POTENTIAL", IMPROPER_POTENTIAL));
141			Stats::statsMap.insert(StatsMapType::value_type("VRAW", VRAW));
142			Stats::statsMap.insert(StatsMapType::value_type("VHARM", VHARM));
143			Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_X", PRESSURE_TENSOR_X));
144			Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Y", PRESSURE_TENSOR_Y));
145			Stats::statsMap.insert(StatsMapType::value_type("PRESSURE_TENSOR_Z", PRESSURE_TENSOR_Z));
146	chrisfen	998	Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_X", BOX_DIPOLE_X));
147			Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));
148			Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));
149	gezelter	507	}
150	gezelter	246
151			}