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

Comparing:
trunk/src/io/DumpReader.hpp (file contents), Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
branches/development/src/io/DumpReader.hpp (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 1 | Line 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
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	<	*/
1	>	/*
2	>	* Copyright (c) 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. Redistributions of source code must retain the above copyright
10	>	*    notice, this list of conditions and the following disclaimer.
11	>	*
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.
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	>	*
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	>	*/
41
42		/**
43		* @file DumpReader.hpp
#	Line 54 | Line 54
54		#include <string>
55		#include "brains/SimInfo.hpp"
56		#include "primitives/StuntDouble.hpp"
57	<	namespace oopse {
57	>	namespace OpenMD {
58
59		/**
60		* @class DumpReader DumpReader.hpp "io/DumpReader.hpp"
#	Line 66 | Line 66 | namespace oopse {
66		DumpReader(SimInfo* info, const std::string & filename);
67		//DumpReader(SimInfo * info, istream & is);
68
69	<	~DumpReader();
69	>	virtual ~DumpReader();
70
71		/** Returns the number of frames in the dump file*/
72		int getNFrames();
73
74	+	void setNeedCOMprops(bool ncp) {
75	+	needCOMprops_ = ncp;
76	+	}
77
78	<	void readFrame(int whichFrame);
78	>	virtual void readFrame(int whichFrame);
79
80	<	private:
80	>	protected:
81
82		void scanFile();
83
84		void readSet(int whichFrame);
85
86	<	void parseDumpLine(const std::string&);
86	>	virtual void parseDumpLine(const std::string&);
87
88	<	void readFrameProperties(std::istream& inputStream);
88	>	virtual void readFrameProperties(std::istream& inputStream);
89
90	<	void readStuntDoubles(std::istream& inputStream);
88	<
90	>	void readStuntDoubles(std::istream& inputStream);
91
92		SimInfo* info_;
93
#	Line 101 | Line 103 | namespace oopse {
103		bool needPos_;
104		bool needVel_;
105		bool needQuaternion_;
106	<	bool needAngMom_;
106	>	bool needAngMom_;
107	>	bool needCOMprops_;
108
109		const static int bufferSize = 4096;
110		char buffer[bufferSize];
111		};
112
113	<	}      //end namespace oopse
113	>	}      //end namespace OpenMD
114
115		#endif //IO_DUMPREADER_HPP

Comparing:
trunk/src/io/DumpReader.hpp (property svn:keywords), Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
branches/development/src/io/DumpReader.hpp (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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