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. 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_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 OpenMD {

  class SimInfo;


  class WrappingVisitor : public BaseVisitor{
  public:
    WrappingVisitor(SimInfo* info, bool useCom = true) : BaseVisitor(), useCom_(useCom) {
      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();

    virtual void update();
    
  private:
    void internalVisit(StuntDouble* sd);
    SimInfo* info;    
    Vector3d origin_;
    bool useCom_;
  };


  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();}
    void doPositions(bool pos) {doPositions_  = pos;}
    void doVelocities(bool vel){doVelocities_ = vel;}
    void doForces(bool frc)    {doForces_     = frc;}
    void doVectors(bool vec)   {doVectors_    = vec;}
    void doCharges(bool chg)   {doCharges_    = chg;}

  protected:
    void internalVisit(StuntDouble* sd);
    bool isSelected(StuntDouble* sd);

  private:  
    std::string trimmedName(const std::string& atomType);

    SimInfo* info;
    SelectionManager seleMan;
    SelectionEvaluator evaluator; 
    std::vector<std::string> frame;
    bool doPositions_;
    bool doVelocities_;
    bool doForces_;
    bool doVectors_;
    bool doCharges_;
  };


  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 OpenMD
#endif //_OTHERVISITOR_H_
Revision:	1456
Committed:	Fri Jun 25 17:40:24 2010 UTC (14 years, 10 months ago) by gezelter
Original Path:	*trunk/src/visitors/OtherVisitor.hpp*
File size:	5524 byte(s)
Log Message:	more changes to make Dump2XYZ do velocities & forces
#	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_OTHERVISITOR_HPP
43			#define VISITORS_OTHERVISITOR_HPP
44	gezelter	2	#include <set>
45			#include <string>
46			#include <vector>
47
48	tim	3	#include "visitors/BaseVisitor.hpp"
49			#include "primitives/StuntDouble.hpp"
50	tim	132	#include "visitors/AtomData.hpp"
51	tim	413	#include "selection/SelectionManager.hpp"
52			#include "selection/SelectionEvaluator.hpp"
53	tim	132
54	gezelter	1390	namespace OpenMD {
55	tim	132
56	gezelter	507	class SimInfo;
57	gezelter	246
58	gezelter	2
59	gezelter	507	class WrappingVisitor : public BaseVisitor{
60	gezelter	2	public:
61	tim	543	WrappingVisitor(SimInfo* info, bool useCom = true) : BaseVisitor(), useCom_(useCom) {
62	gezelter	2	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	246	virtual const std::string toString();
70	gezelter	2
71	tim	543	virtual void update();
72
73			private:
74	gezelter	2	void internalVisit(StuntDouble* sd);
75	tim	543	SimInfo* info;
76			Vector3d origin_;
77			bool useCom_;
78	gezelter	507	};
79	gezelter	2
80
81	gezelter	507	class ReplicateVisitor : public BaseVisitor{
82	gezelter	2	public:
83	gezelter	246	ReplicateVisitor(SimInfo* info, Vector3i opt);
84	gezelter	2	virtual void visit(Atom* atom);
85			virtual void visit(DirectionalAtom* datom);
86			virtual void visit(RigidBody* rb);
87
88	gezelter	246	virtual const std::string toString();
89	gezelter	2	protected:
90			void internalVisit(StuntDouble* sd);
91	gezelter	246	void replicate(std::vector<AtomInfo>& infoList, AtomData data, const Mat3x3d& box);
92	gezelter	2
93			private:
94	gezelter	246	std::vector<Vector3i> dir;
95	gezelter	2	SimInfo* info;
96	gezelter	246	Vector3i replicateOpt;
97	gezelter	507	};
98	gezelter	2
99	gezelter	507	class XYZVisitor : public BaseVisitor{
100	gezelter	2	public:
101
102	tim	413	XYZVisitor(SimInfo* info);
103
104			XYZVisitor(SimInfo* info, const std::string& script);
105
106	gezelter	2	virtual void visit(Atom* atom);
107			virtual void visit(DirectionalAtom* datom);
108			virtual void visit(RigidBody* rb);
109
110	tim	413	virtual void update();
111
112	gezelter	246	virtual const std::string toString();
113	gezelter	2
114	gezelter	246	void writeFrame(std::ostream& outStream);
115	gezelter	2	void clear() {frame.clear();}
116	gezelter	1456	void doPositions(bool pos) {doPositions_ = pos;}
117			void doVelocities(bool vel){doVelocities_ = vel;}
118			void doForces(bool frc) {doForces_ = frc;}
119			void doVectors(bool vec) {doVectors_ = vec;}
120			void doCharges(bool chg) {doCharges_ = chg;}
121
122	gezelter	2	protected:
123			void internalVisit(StuntDouble* sd);
124	tim	293	bool isSelected(StuntDouble* sd);
125	gezelter	2
126			private:
127	cli2	1290	std::string trimmedName(const std::string& atomType);
128
129	gezelter	2	SimInfo* info;
130	tim	413	SelectionManager seleMan;
131			SelectionEvaluator evaluator;
132	gezelter	246	std::vector<std::string> frame;
133	gezelter	1456	bool doPositions_;
134			bool doVelocities_;
135			bool doForces_;
136			bool doVectors_;
137			bool doCharges_;
138	gezelter	507	};
139	gezelter	2
140
141	gezelter	507	class PrepareVisitor : public BaseVisitor{
142	gezelter	2	public:
143			PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}
144
145			virtual void visit(Atom* atom) {internalVisit(atom);}
146			virtual void visit(DirectionalAtom* datom) {internalVisit((Atom*)datom);}
147			virtual void visit(RigidBody* rb) {internalVisit(rb);}
148
149	gezelter	246	virtual const std::string toString();
150	gezelter	2
151			protected:
152			void internalVisit(Atom* atom);
153			void internalVisit(RigidBody* rb);
154	gezelter	507	};
155	gezelter	2
156	gezelter	407	class WaterTypeVisitor : public BaseVisitor{
157	gezelter	2	public:
158			WaterTypeVisitor() ;
159			virtual void visit(Atom* atom) {}
160			virtual void visit(DirectionalAtom* datom) {}
161			virtual void visit(RigidBody* rb);
162	gezelter	407
163	gezelter	246	virtual const std::string toString();
164	gezelter	2
165			private:
166	gezelter	407	std::string trimmedName(const std::string& atomType);
167
168	gezelter	246	std::set<std::string> waterTypeList;
169	gezelter	507	};
170	tim	132
171
172	gezelter	1390	}//namespace OpenMD
173	gezelter	2	#endif //_OTHERVISITOR_H_