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root/OpenMD/branches/development/src/io/StatWriter.hpp

Comparing:
trunk/src/io/StatWriter.hpp (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/io/StatWriter.hpp (file contents), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	Line 6 | Line 6
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
44	<	/**
45	<	* @file StatWriter.hpp
46	<	* @author tlin
47	<	* @date 11/08/2004
48	<	* @time 10:03am
49	<	* @version 1.0
50	<	*/
44	>	/**
45	>	* @file StatWriter.hpp
46	>	* @author tlin
47	>	* @date 11/08/2004
48	>	* @time 10:03am
49	>	* @version 1.0
50	>	*/
51
52
53		#ifndef IO_STATWRITER_HPP
#	Line 54 | Line 55
55		#include <bitset>
56		#include <fstream>
57		#include <iostream>
58	+	#include <string>
59		#include <string.h>
60
61		#include "brains/Stats.hpp"
62	+	#include "utils/StringTokenizer.hpp"
63	+	#include "utils/CaseConversion.hpp"
64	+	#include "utils/simError.h"
65
66	<	namespace oopse {
66	>	namespace OpenMD {
67
68	<	typedef std::bitset<Stats::ENDINDEX-Stats::BEGININDEX> StatsBitSet;
68	>	typedef std::bitset<Stats::ENDINDEX-Stats::BEGININDEX> StatsBitSet;
69
70	<	/**
71	<	* DefaultStatsBitSet includes
72	<	*    StatsIndex::TIME
73	<	*    StatsIndex::TOTAL_ENERGY
74	<	*    StatsIndex::POTENTIAL_ENERGY
75	<	*    StatsIndex::KINETIC_ENERGY
76	<	*    StatsIndex::TEMPERATURE
77	<	*    StatsIndex::PRESSURE
78	<	*    StatsIndex::CONSERVED_QUANTITY
79	<	*/
75	<	const StatsBitSet DefaultStatsBitSet(255ul);
70	>	StatsBitSet parseStatFileFormat(const std::string& format);
71	>
72	>	/**
73	>	* @class StatWriter StatWriter.hpp "io/StatWriter.hpp"
74	>	* @brief A configurable Statistics Writer
75	>	*/
76	>	class StatWriter {
77	>	public:
78	>	StatWriter(const std::string& filename, const StatsBitSet& mask);
79	>	~StatWriter();
80
81	+	void writeStat(const Stats& s);
82
83	<	/**
84	<	* @class StatWriter StatWriter.hpp "io/StatWriter.hpp"
85	<	* @brief A configurable Statistics Writer
81	<	*/
82	<	class StatWriter {
83	<	public:
84	<	StatWriter(const std::string& filename, const StatsBitSet& mask = DefaultStatsBitSet);
85	<	~StatWriter();
86	<
87	<	void writeStat(const Stats& s);
88	<
89	<	StatsBitSet getMask() {
90	<	return mask_;
91	<	}
83	>	StatsBitSet getMask() {
84	>	return mask_;
85	>	}
86
87	<	private:
87	>	private:
88
89	<	void writeTitle();
89	>	void writeTitle();
90
91	<	std::ofstream statfile_;
92	<	StatsBitSet mask_;
91	>	std::ofstream statfile_;
92	>	StatsBitSet mask_;
93
94	<	};
94	>	};
95
96		}
97		#endif //IO_STATWRITER_HPP

Comparing:
trunk/src/io/StatWriter.hpp (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/io/StatWriter.hpp (property svn:keywords), Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC

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