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;
#	User	Rev	Content
1	gezelter	1930	/*
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	gezelter	1490	#include <set>
45			#include <string>
46			#include <vector>
47
48	tim	1492	#include "visitors/BaseVisitor.hpp"
49			#include "primitives/StuntDouble.hpp"
50	tim	1625	#include "visitors/AtomData.hpp"
51	tim	2097	#include "selection/SelectionManager.hpp"
52			#include "selection/SelectionEvaluator.hpp"
53	tim	1625
54			namespace oopse {
55
56	gezelter	1930	class SimInfo;
57
58	gezelter	1490
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	gezelter	1930	virtual const std::string toString();
70	gezelter	1490
71			protected:
72			void internalVisit(StuntDouble* sd);
73			SimInfo* info;
74			};
75
76
77			class ReplicateVisitor : public BaseVisitor{
78			public:
79	gezelter	1930	ReplicateVisitor(SimInfo* info, Vector3i opt);
80	gezelter	1490	virtual void visit(Atom* atom);
81			virtual void visit(DirectionalAtom* datom);
82			virtual void visit(RigidBody* rb);
83
84	gezelter	1930	virtual const std::string toString();
85	gezelter	1490	protected:
86			void internalVisit(StuntDouble* sd);
87	gezelter	1930	void replicate(std::vector<AtomInfo>& infoList, AtomData data, const Mat3x3d& box);
88	gezelter	1490
89			private:
90	gezelter	1930	std::vector<Vector3i> dir;
91	gezelter	1490	SimInfo* info;
92	gezelter	1930	Vector3i replicateOpt;
93	gezelter	1490	};
94
95			class XYZVisitor : public BaseVisitor{
96			public:
97
98	tim	2097	XYZVisitor(SimInfo* info);
99
100			XYZVisitor(SimInfo* info, const std::string& script);
101
102	gezelter	1490	virtual void visit(Atom* atom);
103			virtual void visit(DirectionalAtom* datom);
104			virtual void visit(RigidBody* rb);
105
106	tim	2097	virtual void update();
107
108	gezelter	1930	virtual const std::string toString();
109	gezelter	1490
110	gezelter	1930	void writeFrame(std::ostream& outStream);
111	gezelter	1490	void clear() {frame.clear();}
112
113			protected:
114			void internalVisit(StuntDouble* sd);
115	tim	1977	bool isSelected(StuntDouble* sd);
116	gezelter	1490
117			private:
118			SimInfo* info;
119	tim	2097	SelectionManager seleMan;
120			SelectionEvaluator evaluator;
121	gezelter	1930	std::vector<std::string> frame;
122	tim	2097
123	gezelter	1490	};
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	gezelter	1930	virtual const std::string toString();
135	gezelter	1490
136			protected:
137			void internalVisit(Atom* atom);
138			void internalVisit(RigidBody* rb);
139			};
140
141	gezelter	2091	class WaterTypeVisitor : public BaseVisitor{
142	gezelter	1490	public:
143			WaterTypeVisitor() ;
144			virtual void visit(Atom* atom) {}
145			virtual void visit(DirectionalAtom* datom) {}
146			virtual void visit(RigidBody* rb);
147	gezelter	2091
148	gezelter	1930	virtual const std::string toString();
149	gezelter	1490
150			private:
151	gezelter	2091	std::string trimmedName(const std::string& atomType);
152
153	gezelter	1930	std::set<std::string> waterTypeList;
154	gezelter	1490	};
155	tim	1625
156
157			}//namespace oopse
158	gezelter	1490	#endif //_OTHERVISITOR_H_