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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP

#include <string>
#include "brains/SimInfo.hpp"
#include "brains/Snapshot.hpp"

namespace OpenMD {

  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:	1865
Committed:	Wed Apr 17 18:24:08 2013 UTC (12 years ago) by gezelter
File size:	3240 byte(s)
Log Message:	Adding spatial statistics analysers.
#	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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	543	*/
42			#ifndef APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
43			#define APPLICATIONS_STATICPROPS_STATICANALYSER_HPP
44
45			#include <string>
46			#include "brains/SimInfo.hpp"
47	gezelter	1865	#include "brains/Snapshot.hpp"
48	tim	543
49	gezelter	1808	namespace OpenMD {
50
51	gezelter	1078	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	tim	543
57	gezelter	1078	void setOutputName(const std::string& filename) {
58			outputFilename_ = filename;
59			}
60	tim	543
61	gezelter	1078	const std::string& getOutputFileName() const {
62			return outputFilename_;
63			}
64	tim	543
65	gezelter	1078	void setStep(int step) {
66			assert(step > 0);
67			step_ =step;
68			}
69	tim	543
70	gezelter	1078	int getStep() { return step_;}
71	tim	543
72	gezelter	1078	protected:
73			SimInfo* info_;
74			Snapshot* currentSnapshot_;
75			std::string dumpFilename_;
76			std::string outputFilename_;
77			int step_;
78			bool usePeriodicBoundaryConditions_;
79			};
80	tim	543
81			}
82			#endif