src/visitors/OtherVisitor.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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef VISITORS_OTHERVISITOR_HPP
#define VISITORS_OTHERVISITOR_HPP
#include <set>
#include <string>
#include <vector>

#include "visitors/BaseVisitor.hpp"
#include "primitives/StuntDouble.hpp"
#include "visitors/AtomData.hpp"
#include "selection/SelectionManager.hpp"
#include "selection/SelectionEvaluator.hpp"

namespace oopse {

class SimInfo;


class WrappingVisitor : public BaseVisitor{
  public:
    WrappingVisitor(SimInfo* info) : BaseVisitor() {
      this->info = info;
      visitorName = "WrappingVisitor";
    }
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual const std::string toString();

  protected:
    void internalVisit(StuntDouble* sd);
    SimInfo* info;
};


class ReplicateVisitor : public BaseVisitor{
  public:
    ReplicateVisitor(SimInfo* info, Vector3i opt);
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual const std::string toString();
  protected:
    void internalVisit(StuntDouble* sd);
    void replicate(std::vector<AtomInfo*>& infoList,  AtomData* data, const Mat3x3d& box);
    
  private:
    std::vector<Vector3i> dir;
    SimInfo* info;
    Vector3i replicateOpt;
};

class XYZVisitor : public BaseVisitor{
  public:
    
    XYZVisitor(SimInfo* info);
    
    XYZVisitor(SimInfo* info, const std::string& script);
    
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual void update();

    virtual const std::string toString();
    
    void writeFrame(std::ostream& outStream);    
    void clear() {frame.clear();}
    
  protected:
    void internalVisit(StuntDouble* sd);
    bool isSelected(StuntDouble* sd);

  private:  
    SimInfo* info;
    SelectionManager seleMan;
    SelectionEvaluator evaluator; 
    std::vector<std::string> frame;

};


class PrepareVisitor : public BaseVisitor{
  public:
    PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}

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

    virtual const std::string toString();

  protected:
    void internalVisit(Atom* atom);
    void internalVisit(RigidBody* rb);
};

  class WaterTypeVisitor : public BaseVisitor{
  public:
    WaterTypeVisitor() ;
    virtual void visit(Atom* atom) {}
    virtual void visit(DirectionalAtom* datom) {}
    virtual void visit(RigidBody* rb);
    
    virtual const std::string toString();
    
  private:
    std::string trimmedName(const std::string& atomType);
    
    std::set<std::string> waterTypeList;
};


}//namespace oopse
#endif //_OTHERVISITOR_H_
Revision:	2097
Committed:	Wed Mar 9 17:30:29 2005 UTC (19 years, 4 months ago) by tim
File size:	4918 byte(s)
Log Message:	adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
#	Content
1	/*
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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef VISITORS_OTHERVISITOR_HPP
43	#define VISITORS_OTHERVISITOR_HPP
44	#include <set>
45	#include <string>
46	#include <vector>
47
48	#include "visitors/BaseVisitor.hpp"
49	#include "primitives/StuntDouble.hpp"
50	#include "visitors/AtomData.hpp"
51	#include "selection/SelectionManager.hpp"
52	#include "selection/SelectionEvaluator.hpp"
53
54	namespace oopse {
55
56	class SimInfo;
57
58
59	class WrappingVisitor : public BaseVisitor{
60	public:
61	WrappingVisitor(SimInfo* info) : BaseVisitor() {
62	this->info = info;
63	visitorName = "WrappingVisitor";
64	}
65	virtual void visit(Atom* atom);
66	virtual void visit(DirectionalAtom* datom);
67	virtual void visit(RigidBody* rb);
68
69	virtual const std::string toString();
70
71	protected:
72	void internalVisit(StuntDouble* sd);
73	SimInfo* info;
74	};
75
76
77	class ReplicateVisitor : public BaseVisitor{
78	public:
79	ReplicateVisitor(SimInfo* info, Vector3i opt);
80	virtual void visit(Atom* atom);
81	virtual void visit(DirectionalAtom* datom);
82	virtual void visit(RigidBody* rb);
83
84	virtual const std::string toString();
85	protected:
86	void internalVisit(StuntDouble* sd);
87	void replicate(std::vector<AtomInfo>& infoList, AtomData data, const Mat3x3d& box);
88
89	private:
90	std::vector<Vector3i> dir;
91	SimInfo* info;
92	Vector3i replicateOpt;
93	};
94
95	class XYZVisitor : public BaseVisitor{
96	public:
97
98	XYZVisitor(SimInfo* info);
99
100	XYZVisitor(SimInfo* info, const std::string& script);
101
102	virtual void visit(Atom* atom);
103	virtual void visit(DirectionalAtom* datom);
104	virtual void visit(RigidBody* rb);
105
106	virtual void update();
107
108	virtual const std::string toString();
109
110	void writeFrame(std::ostream& outStream);
111	void clear() {frame.clear();}
112
113	protected:
114	void internalVisit(StuntDouble* sd);
115	bool isSelected(StuntDouble* sd);
116
117	private:
118	SimInfo* info;
119	SelectionManager seleMan;
120	SelectionEvaluator evaluator;
121	std::vector<std::string> frame;
122
123	};
124
125
126	class PrepareVisitor : public BaseVisitor{
127	public:
128	PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}
129
130	virtual void visit(Atom* atom) {internalVisit(atom);}
131	virtual void visit(DirectionalAtom* datom) {internalVisit((Atom*)datom);}
132	virtual void visit(RigidBody* rb) {internalVisit(rb);}
133
134	virtual const std::string toString();
135
136	protected:
137	void internalVisit(Atom* atom);
138	void internalVisit(RigidBody* rb);
139	};
140
141	class WaterTypeVisitor : public BaseVisitor{
142	public:
143	WaterTypeVisitor() ;
144	virtual void visit(Atom* atom) {}
145	virtual void visit(DirectionalAtom* datom) {}
146	virtual void visit(RigidBody* rb);
147
148	virtual const std::string toString();
149
150	private:
151	std::string trimmedName(const std::string& atomType);
152
153	std::set<std::string> waterTypeList;
154	};
155
156
157	}//namespace oopse
158	#endif //_OTHERVISITOR_H_