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, 234107 (2008).          
 * [4] Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
 *  Created by Charles F. Vardeman II on 11/26/05.
 *  @author  Charles F. Vardeman II 
 *  @version $Id$
 *
 */
#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:	1879
Committed:	Sun Jun 16 15:15:42 2013 UTC (11 years, 10 months ago) by gezelter
File size:	3237 byte(s)
Log Message:	MERGE OpenMD development 1783:1878 into trunk
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
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.
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	* 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	* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). *
41	* Created by Charles F. Vardeman II on 11/26/05.
42	* @author Charles F. Vardeman II
43	* @version $Id$
44	*
45	*/
46	#ifndef APPLICATIONS_STATICPROPS_RHOZ_HPP
47	#define APPLICATIONS_STATICPROPS_RHOZ_HPP
48
49	#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	namespace OpenMD {
57
58	class RhoZ : public StaticAnalyser {
59
60	public:
61	RhoZ(SimInfo* info, const std::string& filename, const std::string& sele, int nzbins);
62
63	int getNZBins() {
64	return nZBins_;
65	}
66
67	virtual void process();
68
69	private:
70
71	virtual void writeDensity();
72
73
74	Snapshot* currentSnapshot_;
75
76	int nProcessed_;
77	std::string selectionScript_;
78	SelectionEvaluator evaluator_;
79	SelectionManager seleMan_;
80
81	int nZBins_;
82
83	std::vector<std::vector<StuntDouble*> > sliceSDLists_;
84	std::vector<RealType> zBox_;
85	std::vector<RealType> density_;
86	};
87
88	}
89	#endif
90
91
92