src/visitors/ZconsVisitor.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_ZCONSVISITOR_HPP
#define VISITORS_ZCONSVISITOR_HPP

#include "io/ZConsReader.hpp"
#include "primitives/RigidBody.hpp"
#include "visitors/BaseVisitor.hpp"
#include "visitors/AtomData.hpp"


namespace OpenMD {

  /**
   * @class ZConsVisitor
   * @note 
   */
  class ZConsVisitor : public BaseVisitor{
  public:
    enum ZConsState{zsFixed = 0, zsMoving};

    ZConsVisitor(SimInfo* info);
    ~ZConsVisitor();

    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual void update();

    bool haveZconsMol() {return !zmolStates_.empty(); }

    virtual const std::string toString();
  protected:
    void internalVisit(StuntDouble* sd, const std::string& prefix);
    bool isZconstraint(int index, std::string& prefix);
    void readZconsFile(RealType time);

  private:  
    std::vector<RealType> zconsPos;
    std::map<int, ZConsState> zmolStates_;
    RealType zconsTol_;
    RealType zconsTime_;
    std::string zconsFilename_;
    ZConsReader* zconsReader_;
    SimInfo* info_;
    Snapshot* currSnapshot_;
    std::map<int, int> zatomToZmol_;
  };

}//namespace OpenMD
#endif // _ZCONS_VISITOR_H_


Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/visitors/ZconsVisitor.hpp*
File size:	3320 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	246	*/
41
42			#ifndef VISITORS_ZCONSVISITOR_HPP
43			#define VISITORS_ZCONSVISITOR_HPP
44	gezelter	2
45	gezelter	246	#include "io/ZConsReader.hpp"
46			#include "primitives/RigidBody.hpp"
47	tim	3	#include "visitors/BaseVisitor.hpp"
48	tim	132	#include "visitors/AtomData.hpp"
49	gezelter	246
50
51
52	gezelter	1390	namespace OpenMD {
53	gezelter	246
54	gezelter	507	/**
55			* @class ZConsVisitor
56			* @note
57			*/
58			class ZConsVisitor : public BaseVisitor{
59			public:
60			enum ZConsState{zsFixed = 0, zsMoving};
61	gezelter	2
62	gezelter	507	ZConsVisitor(SimInfo* info);
63			~ZConsVisitor();
64	gezelter	2
65	gezelter	507	virtual void visit(Atom* atom);
66			virtual void visit(DirectionalAtom* datom);
67			virtual void visit(RigidBody* rb);
68	gezelter	246
69	gezelter	507	virtual void update();
70	gezelter	246
71	gezelter	507	bool haveZconsMol() {return !zmolStates_.empty(); }
72	gezelter	246
73	gezelter	507	virtual const std::string toString();
74			protected:
75			void internalVisit(StuntDouble* sd, const std::string& prefix);
76			bool isZconstraint(int index, std::string& prefix);
77	tim	963	void readZconsFile(RealType time);
78	gezelter	246
79	gezelter	507	private:
80	tim	963	std::vector<RealType> zconsPos;
81	gezelter	507	std::map<int, ZConsState> zmolStates_;
82	tim	963	RealType zconsTol_;
83			RealType zconsTime_;
84	gezelter	507	std::string zconsFilename_;
85			ZConsReader* zconsReader_;
86			SimInfo* info_;
87			Snapshot* currSnapshot_;
88			std::map<int, int> zatomToZmol_;
89			};
90	tim	132
91	gezelter	1390	}//namespace OpenMD
92	gezelter	2	#endif // _ZCONS_VISITOR_H_
93
94	tim	132