src/visitors/ReplacementVisitor.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 VISITORS_REPLACEMENTVISITOR_HPP
#define VISITORS_REPLACEMENTVISITOR_HPP

#include <set>

#include "visitors/AtomVisitor.hpp"

namespace OpenMD {

  /**
   * @class ReplacementVisitor
   *
   * Replaces an atomic object with a collection atomic sites.  These
   * sites are specified with reference location to the object, as well as 
   * a name.
   */
  class ReplacementVisitor : public BaseAtomVisitor{
  public:
    ReplacementVisitor(SimInfo* info) : BaseAtomVisitor(info) {
      visitorName = "ReplacementVisitor";   
      sites_ = new AtomData; 
    }
    ~ReplacementVisitor();
    
    void visit(Atom* atom) {}
    void visit(DirectionalAtom* datom);       
    void visit(RigidBody* rb) {}
    
    const std::string toString();

    void addReplacedAtomName(const std::string& repName);
    void addSite(const std::string& name, const Vector3d refPos);
    void addSite(const std::string& name, const Vector3d refPos, const Vector3d refVec);
  private:
    inline bool isReplacedAtom(const std::string& atomType);
    std::set<std::string> myTypes_;
    AtomData* sites_;
  };
  
  class SSDAtomVisitor : public ReplacementVisitor{
  public:
    SSDAtomVisitor(SimInfo* info) : ReplacementVisitor(info) {
      visitorName = "SSDAtomVisitor";

      /// these are the atom names we can replace with a fixed structure
      addReplacedAtomName("SSD");
      addReplacedAtomName("SSD_E");
      addReplacedAtomName("SSD_RF");
      addReplacedAtomName("SSD1");
      addReplacedAtomName("TAP");
      addReplacedAtomName("TRED");

      // this is the reference structure we'll use for the replacement:
      addSite("H", Vector3d(0.0, -0.75695, 0.5206));
      addSite("H", Vector3d(0.0,  0.75695, 0.5206));
      addSite("O", Vector3d(0.0,  0.0,    -0.0654));
      addSite("X", Vector3d(0.0,  0.0,     0.0   ), Vector3d(0,0,1));
    }
  };  
}//namespace OpenMD
#endif
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 10 months ago) by chuckv
File size:	4009 byte(s)
Log Message:	Creating busticated version of OpenMD
#	User	Rev	Content
1	gezelter	1455	/*
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, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40			*/
41
42			#ifndef VISITORS_REPLACEMENTVISITOR_HPP
43			#define VISITORS_REPLACEMENTVISITOR_HPP
44
45			#include <set>
46
47			#include "visitors/AtomVisitor.hpp"
48
49			namespace OpenMD {
50
51			/**
52			* @class ReplacementVisitor
53			*
54			* Replaces an atomic object with a collection atomic sites. These
55			* sites are specified with reference location to the object, as well as
56			* a name.
57			*/
58			class ReplacementVisitor : public BaseAtomVisitor{
59			public:
60			ReplacementVisitor(SimInfo* info) : BaseAtomVisitor(info) {
61			visitorName = "ReplacementVisitor";
62			sites_ = new AtomData;
63			}
64			~ReplacementVisitor();
65
66			void visit(Atom* atom) {}
67			void visit(DirectionalAtom* datom);
68			void visit(RigidBody* rb) {}
69
70			const std::string toString();
71
72			void addReplacedAtomName(const std::string& repName);
73			void addSite(const std::string& name, const Vector3d refPos);
74			void addSite(const std::string& name, const Vector3d refPos, const Vector3d refVec);
75			private:
76			inline bool isReplacedAtom(const std::string& atomType);
77			std::set<std::string> myTypes_;
78			AtomData* sites_;
79			};
80
81			class SSDAtomVisitor : public ReplacementVisitor{
82			public:
83			SSDAtomVisitor(SimInfo* info) : ReplacementVisitor(info) {
84			visitorName = "SSDAtomVisitor";
85
86			/// these are the atom names we can replace with a fixed structure
87			addReplacedAtomName("SSD");
88			addReplacedAtomName("SSD_E");
89			addReplacedAtomName("SSD_RF");
90			addReplacedAtomName("SSD1");
91			addReplacedAtomName("TAP");
92			addReplacedAtomName("TRED");
93
94			// this is the reference structure we'll use for the replacement:
95			addSite("H", Vector3d(0.0, -0.75695, 0.5206));
96			addSite("H", Vector3d(0.0, 0.75695, 0.5206));
97			addSite("O", Vector3d(0.0, 0.0, -0.0654));
98			addSite("X", Vector3d(0.0, 0.0, 0.0 ), Vector3d(0,0,1));
99			}
100			};
101			}//namespace OpenMD
102			#endif