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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP

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

  class StaticAnalyser{
  public:
    StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
    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_;
    bool usePeriodicBoundaryConditions_;
  };

}
#endif
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3141 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	tim	543	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	tim	543	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	tim	543	* 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	gezelter	1390	*
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	tim	543	*/
41			#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
42			#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43
44	gezelter	1390	namespace OpenMD {
45	tim	543	#include <string>
46			#include "brains/SimInfo.hpp"
47
48	gezelter	1078	class StaticAnalyser{
49			public:
50			StaticAnalyser(SimInfo* info, const std::string& filename) : info_(info), currentSnapshot_(NULL), dumpFilename_(filename), step_(1), usePeriodicBoundaryConditions_(info->getSimParams()->getUsePeriodicBoundaryConditions()) {}
51			virtual ~StaticAnalyser() {}
52			virtual void process()=0;
53	tim	543
54	gezelter	1078	void setOutputName(const std::string& filename) {
55			outputFilename_ = filename;
56			}
57	tim	543
58	gezelter	1078	const std::string& getOutputFileName() const {
59			return outputFilename_;
60			}
61	tim	543
62	gezelter	1078	void setStep(int step) {
63			assert(step > 0);
64			step_ =step;
65			}
66	tim	543
67	gezelter	1078	int getStep() { return step_;}
68	tim	543
69	gezelter	1078	protected:
70			SimInfo* info_;
71			Snapshot* currentSnapshot_;
72			std::string dumpFilename_;
73			std::string outputFilename_;
74			int step_;
75			bool usePeriodicBoundaryConditions_;
76			};
77	tim	543
78			}
79			#endif