applications/staticProps/StaticAnalyser.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP

namespace oopse {
#include <string>
#include "brains/SimInfo.hpp"

class StaticAnalyser{
    public:
        StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1) {}
        virtual ~StaticAnalyser() {}
        virtual void process()=0;

        void setOutputName(const std::string& filename) {
          outputFilename_ = filename;
        }
        
        const std::string& getOutputFileName() const {
          return outputFilename_;
        }
        
        void setStep(int step) {
          assert(step > 0);
          step_ =step;    
        }

        int getStep() { return step_;}

    protected:
        SimInfo* info_;
        Snapshot* currentSnapshot_;
        std::string dumpFilename_;        
        std::string outputFilename_;
        int step_;        
};

}
#endif
Revision:	543
Committed:	Thu May 26 22:45:00 2005 UTC (20 years, 5 months ago) by tim
File size:	3052 byte(s)
Log Message:	adding AtomNameVisitor to convert atom name to its base name; wrappingvisitor now wrap back to the center of the mass; adding P2OrderParameter into StaticProps
#	Content
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	*/
41	#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
42	#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43
44	namespace oopse {
45	#include <string>
46	#include "brains/SimInfo.hpp"
47
48	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;
53
54	void setOutputName(const std::string& filename) {
55	outputFilename_ = filename;
56	}
57
58	const std::string& getOutputFileName() const {
59	return outputFilename_;
60	}
61
62	void setStep(int step) {
63	assert(step > 0);
64	step_ =step;
65	}
66
67	int getStep() { return step_;}
68
69	protected:
70	SimInfo* info_;
71	Snapshot* currentSnapshot_;
72	std::string dumpFilename_;
73	std::string outputFilename_;
74	int step_;
75	};
76
77	}
78	#endif