applications/sequentialProps/ContactAngle2.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_SEQUENTIALPROPS_CONTACTANGLE2_HPP
#define APPLICATIONS_SEQUENTIALPROPS_CONTACTANGLE2_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/sequentialProps/SequentialAnalyzer.hpp"

using namespace std;
namespace OpenMD {
  
  class ContactAngle2 : public SequentialAnalyzer{
  public:
    ContactAngle2(SimInfo* info, const std::string& filename, 
                  const std::string& sele, RealType solidZ,
                  RealType threshDens, RealType bufferLength,
                  int nrbins, int nZBins);

    virtual void doFrame();
    
  private:

    RealType solidZ_;
    RealType threshDens_;
    RealType bufferLength_;
    int nRBins_;
    int nZBins_;
    
    std::string selectionScript_;
    SelectionManager seleMan_;
    SelectionEvaluator evaluator_;
    
  };
}

#endif


Revision:	2039
Committed:	Thu Nov 6 14:31:32 2014 UTC (10 years, 5 months ago) by gezelter
File size:	3058 byte(s)
Log Message:	Added a buffer length to ContactAngle2, starting documentation
#	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	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42	#ifndef APPLICATIONS_SEQUENTIALPROPS_CONTACTANGLE2_HPP
43	#define APPLICATIONS_SEQUENTIALPROPS_CONTACTANGLE2_HPP
44	#include "selection/SelectionEvaluator.hpp"
45	#include "selection/SelectionManager.hpp"
46	#include "applications/sequentialProps/SequentialAnalyzer.hpp"
47
48	using namespace std;
49	namespace OpenMD {
50
51	class ContactAngle2 : public SequentialAnalyzer{
52	public:
53	ContactAngle2(SimInfo* info, const std::string& filename,
54	const std::string& sele, RealType solidZ,
55	RealType threshDens, RealType bufferLength,
56	int nrbins, int nZBins);
57
58	virtual void doFrame();
59
60	private:
61
62	RealType solidZ_;
63	RealType threshDens_;
64	RealType bufferLength_;
65	int nRBins_;
66	int nZBins_;
67
68	std::string selectionScript_;
69	SelectionManager seleMan_;
70	SelectionEvaluator evaluator_;
71
72	};
73	}
74
75	#endif
76
77
78