applications/staticProps/P2OrderParameter.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_P2ORDERPARAMETER_HPP
#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

using namespace std;
namespace OpenMD {

  class P2OrderParameter : public StaticAnalyser{
  public:    
    P2OrderParameter(SimInfo* info, const string& filename,
                     const string& sele1);
    P2OrderParameter(SimInfo* info, const string& filename, 
                     const string& sele1, const string& sele2);
    virtual void process();
    
  private:
    
    struct OrderParam{
      RealType p2;
      Vector3d director;
      RealType angle;
    };
            
    void writeP2();
    
    Snapshot* currentSnapshot_;
    
    bool doVect_;
    string selectionScript1_;
    string selectionScript2_;
    SelectionManager seleMan1_;
    SelectionManager seleMan2_;       
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;
    vector<pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used
                                                            to define a vector,
                                                            v = first - second 
                                                         */
    vector<OrderParam> orderParams_;
    
  };
}

#endif

Revision:	1629
Committed:	Wed Sep 14 21:15:17 2011 UTC (13 years, 7 months ago) by gezelter
File size:	3497 byte(s)
Log Message:	Merging changes from old branch into development branch
#	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_P2ORDERPARAMETER_HPP
42			#define APPLICATIONS_STATICPROPS_P2ORDERPARAMETER_HPP
43			#include "selection/SelectionEvaluator.hpp"
44			#include "selection/SelectionManager.hpp"
45			#include "applications/staticProps/StaticAnalyser.hpp"
46
47	gezelter	1629	using namespace std;
48	gezelter	1390	namespace OpenMD {
49	tim	543
50	gezelter	1629	class P2OrderParameter : public StaticAnalyser{
51			public:
52			P2OrderParameter(SimInfo* info, const string& filename,
53			const string& sele1);
54			P2OrderParameter(SimInfo* info, const string& filename,
55			const string& sele1, const string& sele2);
56			virtual void process();
57
58			private:
59
60			struct OrderParam{
61			RealType p2;
62			Vector3d director;
63			RealType angle;
64			};
65	tim	543
66	gezelter	1629	void writeP2();
67
68			Snapshot* currentSnapshot_;
69
70			bool doVect_;
71			string selectionScript1_;
72			string selectionScript2_;
73			SelectionManager seleMan1_;
74			SelectionManager seleMan2_;
75			SelectionEvaluator evaluator1_;
76			SelectionEvaluator evaluator2_;
77			vector<pair<StuntDouble, StuntDouble> > sdPairs_; /**< each pair is used
78			to define a vector,
79			v = first - second
80			*/
81			vector<OrderParam> orderParams_;
82
83			};
84	tim	543	}
85
86			#endif
87