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root/OpenMD/trunk/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.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 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, 234107 (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
42	–
43	–	/**
44	–	* @file StatWriter.hpp
45	–	* @author tlin
46	–	* @date 11/08/2004
47	–	* @time 10:03am
48	–	* @version 1.0
49	–	*/
50	–
51	–
43		#ifndef IO_STATWRITER_HPP
44		#define IO_STATWRITER_HPP
54	–	#include <bitset>
55	–	#include <fstream>
56	–	#include <iostream>
57	–	#include <string.h>
45
46		#include "brains/Stats.hpp"
47	+	#include "utils/StringTokenizer.hpp"
48	+	#include "utils/CaseConversion.hpp"
49	+	#include "utils/simError.h"
50
51	<	namespace oopse {
51	>	namespace OpenMD {
52	>
53	>	/**
54	>	* @class StatWriter StatWriter.hpp "io/StatWriter.hpp"
55	>	* @brief A configurable Statistics Writer
56	>	*/
57	>	class StatWriter {
58	>	public:
59	>	StatWriter(const std::string& filename, Stats* stats);
60	>	~StatWriter();
61
62	<	typedef std::bitset<Stats::ENDINDEX-Stats::BEGININDEX> StatsBitSet;
63	<
64	<	/**
65	<	* DefaultStatsBitSet includes
66	<	*    StatsIndex::TIME
67	<	*    StatsIndex::TOTAL_ENERGY
68	<	*    StatsIndex::POTENTIAL_ENERGY
70	<	*    StatsIndex::KINETIC_ENERGY
71	<	*    StatsIndex::TEMPERATURE
72	<	*    StatsIndex::PRESSURE
73	<	*    StatsIndex::CONSERVED_QUANTITY
74	<	*/
75	<	const StatsBitSet DefaultStatsBitSet(255ul);
76	<
77	<
78	<	/**
79	<	* @class StatWriter StatWriter.hpp "io/StatWriter.hpp"
80	<	* @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	<	}
62	>	void writeStat();
63	>
64	>	private:
65	>	void writeTitle();
66	>	void writeReal(int i);
67	>	void writeVector(int i);
68	>	void writeMatrix(int i);
69
70	<	private:
71	<
72	<	void writeTitle();
96	<
97	<	std::ofstream statfile_;
98	<	StatsBitSet mask_;
99	<
100	<	};
101	<
70	>	std::ofstream statfile_;
71	>	Stats* stats_;
72	>	};
73		}
74	<	#endif //IO_STATWRITER_HPP
74	>	#endif

Comparing trunk/src/io/StatWriter.hpp (property svn:keywords):
Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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