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root/OpenMD/trunk/src/applications/staticProps/StaticAnalyser.hpp

Comparing trunk/src/applications/staticProps/StaticAnalyser.hpp (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

#	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		#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43		#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
44
44	–	namespace oopse {
45		#include <string>
46		#include "brains/SimInfo.hpp"
47	+	#include "brains/Snapshot.hpp"
48
49	<	class StaticAnalyser{
49	<	public:
50	<	StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1) {}
51	<	virtual ~StaticAnalyser() {}
52	<	virtual void process()=0;
49	>	namespace OpenMD {
50
51	<	void setOutputName(const std::string& filename) {
52	<	outputFilename_ = filename;
53	<	}
51	>	class StaticAnalyser{
52	>	public:
53	>	StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
54	>	virtual ~StaticAnalyser() {}
55	>	virtual void process()=0;
56	>
57	>	void setOutputName(const std::string& filename) {
58	>	outputFilename_ = filename;
59	>	}
60
61	<	const std::string& getOutputFileName() const {
62	<	return outputFilename_;
63	<	}
61	>	const std::string& getOutputFileName() const {
62	>	return outputFilename_;
63	>	}
64
65	<	void setStep(int step) {
66	<	assert(step > 0);
67	<	step_ =step;
68	<	}
65	>	void setStep(int step) {
66	>	assert(step > 0);
67	>	step_ =step;
68	>	}
69
70	<	int getStep() { return step_;}
70	>	int getStep() { return step_;}
71
72	<	protected:
73	<	SimInfo* info_;
74	<	Snapshot* currentSnapshot_;
75	<	std::string dumpFilename_;
76	<	std::string outputFilename_;
77	<	int step_;
78	<	};
72	>	protected:
73	>	SimInfo* info_;
74	>	Snapshot* currentSnapshot_;
75	>	std::string dumpFilename_;
76	>	std::string outputFilename_;
77	>	int step_;
78	>	bool usePeriodicBoundaryConditions_;
79	>	};
80
81		}
82		#endif

Comparing trunk/src/applications/staticProps/StaticAnalyser.hpp (property svn:keywords):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 1879 by gezelter, Sun Jun 16 15:15:42 2013 UTC

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