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root/OpenMD/branches/development/src/brains/Stats.cpp

Comparing:
trunk/src/brains/Stats.cpp (file contents), Revision 1328 by gezelter, Fri Mar 13 20:26:32 2009 UTC vs.
branches/development/src/brains/Stats.cpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 1 | Line 1
1		/*
2	<	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
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. 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
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
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.
#	Line 37 | Line 28
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		/**
#	Line 49 | Line 50
50
51		#include "brains/Stats.hpp"
52
53	<	namespace oopse {
53	>	namespace OpenMD {
54
55		bool Stats::isInit_ = false;
56		std::string Stats::title_[Stats::ENDINDEX - Stats::BEGININDEX];
#	Line 88 | Line 89 | namespace oopse {
89		Stats::title_[INVERSION_POTENTIAL] = "Inversion Potential";
90		Stats::title_[VRAW] = "Raw Potential";
91		Stats::title_[VHARM] = "Harmonic Potential";
92	+	Stats::title_[SHADOWH] = "Shadow Hamiltonian";
93		Stats::title_[PRESSURE_TENSOR_XX] = "P_xx";
94		Stats::title_[PRESSURE_TENSOR_XY] = "P_xy";
95		Stats::title_[PRESSURE_TENSOR_XZ] = "P_xz";
#	Line 101 | Line 103 | namespace oopse {
103		Stats::title_[BOX_DIPOLE_Y] = "box dipole y";
104		Stats::title_[BOX_DIPOLE_Z] = "box dipole z";
105		Stats::title_[TAGGED_PAIR_DISTANCE] = "Tagged_Pair_Distance";
106	+	Stats::title_[RNEMD_EXCHANGE_TOTAL] = "RNEMD_exchange_total";
107
108		Stats::units_[TIME] = "fs";
109		Stats::units_[TOTAL_ENERGY] = "kcal/mol";
#	Line 124 | Line 127 | namespace oopse {
127		Stats::units_[INVERSION_POTENTIAL] = "kcal/mol";
128		Stats::units_[VRAW] = "kcal/mol";
129		Stats::units_[VHARM] = "kcal/mol";
130	+	Stats::units_[SHADOWH] = "kcal/mol";
131		Stats::units_[PRESSURE_TENSOR_XX] = "amu*fs^-2*Ang^-1";
132		Stats::units_[PRESSURE_TENSOR_XY] = "amu*fs^-2*Ang^-1";
133		Stats::units_[PRESSURE_TENSOR_XZ] = "amu*fs^-2*Ang^-1";
#	Line 137 | Line 141 | namespace oopse {
141		Stats::units_[BOX_DIPOLE_Y] = "C*m";
142		Stats::units_[BOX_DIPOLE_Z] = "C*m";
143		Stats::units_[TAGGED_PAIR_DISTANCE] = "Ang";
144	<	Stats::units_[RNEMD_SWAP_TOTAL] = "Variable";
144	>	Stats::units_[RNEMD_EXCHANGE_TOTAL] = "Variable";
145
146		Stats::statsMap.insert(StatsMapType::value_type("TIME", TIME));
147		Stats::statsMap.insert(StatsMapType::value_type("TOTAL_ENERGY", TOTAL_ENERGY));
#	Line 174 | Line 178 | namespace oopse {
178		Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Y", BOX_DIPOLE_Y));
179		Stats::statsMap.insert(StatsMapType::value_type("BOX_DIPOLE_Z", BOX_DIPOLE_Z));
180		Stats::statsMap.insert(StatsMapType::value_type("TAGGED_PAIR_DISTANCE", TAGGED_PAIR_DISTANCE));
181	<	Stats::statsMap.insert(StatsMapType::value_type("RNEMD_SWAP_TOTAL", RNEMD_SWAP_TOTAL));
181	>	Stats::statsMap.insert(StatsMapType::value_type("RNEMD_EXCHANGE_TOTAL", RNEMD_EXCHANGE_TOTAL));
182	>	Stats::statsMap.insert(StatsMapType::value_type("SHADOWH", SHADOWH));
183		}
184
185		}

Comparing:
trunk/src/brains/Stats.cpp (property svn:keywords), Revision 1328 by gezelter, Fri Mar 13 20:26:32 2009 UTC vs.
branches/development/src/brains/Stats.cpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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