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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#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:
    using BaseVisitor::visit;
    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:	1956
Committed:	Thu Dec 5 22:09:41 2013 UTC (11 years, 7 months ago) by gezelter
File size:	3417 byte(s)
Log Message:	More silencing of compiler warnings
#	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	gezelter	1879	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1782	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			#ifndef VISITORS_ZCONSVISITOR_HPP
44			#define VISITORS_ZCONSVISITOR_HPP
45	gezelter	2
46	gezelter	246	#include "io/ZConsReader.hpp"
47			#include "primitives/RigidBody.hpp"
48	tim	3	#include "visitors/BaseVisitor.hpp"
49	tim	132	#include "visitors/AtomData.hpp"
50	gezelter	246
51
52
53	gezelter	1390	namespace OpenMD {
54	gezelter	246
55	gezelter	507	/**
56			* @class ZConsVisitor
57			* @note
58			*/
59			class ZConsVisitor : public BaseVisitor{
60			public:
61	gezelter	1956	using BaseVisitor::visit;
62	gezelter	507	enum ZConsState{zsFixed = 0, zsMoving};
63	gezelter	2
64	gezelter	507	ZConsVisitor(SimInfo* info);
65			~ZConsVisitor();
66	gezelter	2
67	gezelter	507	virtual void visit(Atom* atom);
68			virtual void visit(DirectionalAtom* datom);
69			virtual void visit(RigidBody* rb);
70	gezelter	246
71	gezelter	507	virtual void update();
72	gezelter	246
73	gezelter	507	bool haveZconsMol() {return !zmolStates_.empty(); }
74	gezelter	246
75	gezelter	507	virtual const std::string toString();
76			protected:
77			void internalVisit(StuntDouble* sd, const std::string& prefix);
78			bool isZconstraint(int index, std::string& prefix);
79	tim	963	void readZconsFile(RealType time);
80	gezelter	246
81	gezelter	507	private:
82	tim	963	std::vector<RealType> zconsPos;
83	gezelter	507	std::map<int, ZConsState> zmolStates_;
84	tim	963	RealType zconsTol_;
85			RealType zconsTime_;
86	gezelter	507	std::string zconsFilename_;
87			ZConsReader* zconsReader_;
88			SimInfo* info_;
89			Snapshot* currSnapshot_;
90			std::map<int, int> zatomToZmol_;
91			};
92	tim	132
93	gezelter	1390	}//namespace OpenMD
94	gezelter	2	#endif // _ZCONS_VISITOR_H_
95
96	tim	132