applications/staticProps/RhoZ.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).                        
 *
 *  Created by Charles F. Vardeman II on 11/26/05.
 *  @author  Charles F. Vardeman II 
 *  @version $Id: RhoZ.hpp,v 1.6 2009-11-25 20:01:59 gezelter Exp $
 *
 */
#ifndef APPLICATIONS_STATICPROPS_RHOZ_HPP
#define APPLICATIONS_STATICPROPS_RHOZ_HPP

#include <string>
#include <vector>
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "utils/NumericConstant.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

namespace OpenMD {
  
  class RhoZ : public StaticAnalyser {
    
  public:
    RhoZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
    
    int getNZBins() {
      return nZBins_; 
    }
    
    virtual void process();
    
  private:
    
    virtual void writeDensity();
    
    
    Snapshot* currentSnapshot_;
    
    int nProcessed_;
    std::string selectionScript_;
    SelectionEvaluator evaluator_;
    SelectionManager seleMan_;
    
    int nZBins_; 
    
    std::vector<std::vector<StuntDouble*> > sliceSDLists_;
    std::vector<RealType> zBox_;
    std::vector<RealType> density_;
  };
  
}
#endif


Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/applications/staticProps/RhoZ.hpp*
File size:	3231 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	chuckv	769	/*
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	chuckv	769	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chuckv	769	* 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	gezelter	1390	* 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	chuckv	769	*
41			* Created by Charles F. Vardeman II on 11/26/05.
42			* @author Charles F. Vardeman II
43	gezelter	1390	* @version $Id: RhoZ.hpp,v 1.6 2009-11-25 20:01:59 gezelter Exp $
44	chuckv	769	*
45			*/
46			#ifndef APPLICATIONS_STATICPROPS_RHOZ_HPP
47			#define APPLICATIONS_STATICPROPS_RHOZ_HPP
48
49	gpuliti	1267	#include <string>
50			#include <vector>
51			#include "selection/SelectionEvaluator.hpp"
52			#include "selection/SelectionManager.hpp"
53			#include "utils/NumericConstant.hpp"
54			#include "applications/staticProps/StaticAnalyser.hpp"
55
56	gezelter	1390	namespace OpenMD {
57	chuckv	769
58	tim	840	class RhoZ : public StaticAnalyser {
59	chuckv	769
60	gpuliti	1267	public:
61			RhoZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
62	chuckv	769
63	gpuliti	1267	int getNZBins() {
64			return nZBins_;
65	chuckv	769	}
66
67	tim	840	virtual void process();
68	chuckv	769
69	gpuliti	1267	private:
70	chuckv	769
71	tim	840	virtual void writeDensity();
72	gpuliti	1267
73
74	tim	840	Snapshot* currentSnapshot_;
75	gpuliti	1267
76	tim	840	int nProcessed_;
77			std::string selectionScript_;
78			SelectionEvaluator evaluator_;
79			SelectionManager seleMan_;
80	chuckv	769
81	gpuliti	1267	int nZBins_;
82	gezelter	894
83	tim	840	std::vector<std::vector<StuntDouble*> > sliceSDLists_;
84	gpuliti	1267	std::vector<RealType> zBox_;
85	tim	963	std::vector<RealType> density_;
86	chuckv	769	};
87
88			}
89			#endif
90
91
92