applications/staticProps/RippleOP.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_RIPPLEOP_HPP
#define APPLICATIONS_STATICPROPS_RIPPLEOP_HPP
#include "selection/SelectionEvaluator.hpp"
#include "selection/SelectionManager.hpp"
#include "applications/staticProps/StaticAnalyser.hpp"

namespace OpenMD {

  class RippleOP : public StaticAnalyser{

  public:

    RippleOP(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
    virtual void process();
    
  private:
    
    struct OrderParam{
      RealType p2;
      Vector3d director;
    };            
    void writeP2();
    
    Snapshot* currentSnapshot_;
    
    std::string selectionScript1_;
    std::string selectionScript2_;
    SelectionManager seleMan1_;
    SelectionManager seleMan2_;       
    SelectionEvaluator evaluator1_;
    SelectionEvaluator evaluator2_;
    std::vector<std::pair<StuntDouble*, StuntDouble*> > sdPairs_;  /**< each pair is used to define a vector, vector = first - second */
    std::vector<OrderParam> orderParamsHeadUpper_, orderParamsHeadLower_, orderParamsTail_;
    OrderParam avgOPHeadUpper, avgOPHeadLower, errOPHeadUpper, errOPHeadLower, avgOPTail, errOPTail;
    
  };
}

#endif

Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3294 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	xsun	980	/*
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	xsun	980	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	xsun	980	* 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	xsun	980	*/
41			#ifndef APPLICATIONS_STATICPROPS_RIPPLEOP_HPP
42			#define APPLICATIONS_STATICPROPS_RIPPLEOP_HPP
43			#include "selection/SelectionEvaluator.hpp"
44			#include "selection/SelectionManager.hpp"
45			#include "applications/staticProps/StaticAnalyser.hpp"
46
47	gezelter	1390	namespace OpenMD {
48	xsun	980
49			class RippleOP : public StaticAnalyser{
50
51			public:
52
53			RippleOP(SimInfo* info, const std::string& filename, const std::string& sele1, const std::string& sele2);
54			virtual void process();
55
56			private:
57
58			struct OrderParam{
59			RealType p2;
60			Vector3d director;
61			};
62			void writeP2();
63
64			Snapshot* currentSnapshot_;
65
66			std::string selectionScript1_;
67			std::string selectionScript2_;
68			SelectionManager seleMan1_;
69			SelectionManager seleMan2_;
70			SelectionEvaluator evaluator1_;
71			SelectionEvaluator evaluator2_;
72			std::vector<std::pair<StuntDouble, StuntDouble> > sdPairs_; /*< each pair is used to define a vector, vector = first - second /
73	xsun	1213	std::vector<OrderParam> orderParamsHeadUpper_, orderParamsHeadLower_, orderParamsTail_;
74			OrderParam avgOPHeadUpper, avgOPHeadLower, errOPHeadUpper, errOPHeadLower, avgOPTail, errOPTail;
75	xsun	980
76			};
77			}
78
79			#endif
80