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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#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;}
    void doElectricFields(bool efl) {doElectricFields_ = efl;}

  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_;
    bool doElectricFields_;
  };


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

    virtual void visit(Atom* atom) {internalVisit(atom);}
    virtual void visit(DirectionalAtom* datom) {internalVisit(reinterpret_cast<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:	1874
Committed:	Wed May 15 15:09:35 2013 UTC (11 years, 11 months ago) by gezelter
File size:	5683 byte(s)
Log Message:	Fixed a bunch of cppcheck warnings.
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef VISITORS_OTHERVISITOR_HPP
44	#define VISITORS_OTHERVISITOR_HPP
45	#include <set>
46	#include <string>
47	#include <vector>
48
49	#include "visitors/BaseVisitor.hpp"
50	#include "primitives/StuntDouble.hpp"
51	#include "visitors/AtomData.hpp"
52	#include "selection/SelectionManager.hpp"
53	#include "selection/SelectionEvaluator.hpp"
54
55	namespace OpenMD {
56
57	class SimInfo;
58
59
60	class WrappingVisitor : public BaseVisitor{
61	public:
62	WrappingVisitor(SimInfo* info, bool useCom = true) : BaseVisitor(), useCom_(useCom) {
63	this->info = info;
64	visitorName = "WrappingVisitor";
65	}
66	virtual void visit(Atom* atom);
67	virtual void visit(DirectionalAtom* datom);
68	virtual void visit(RigidBody* rb);
69
70	virtual const std::string toString();
71
72	virtual void update();
73
74	private:
75	void internalVisit(StuntDouble* sd);
76	SimInfo* info;
77	Vector3d origin_;
78	bool useCom_;
79	};
80
81
82	class ReplicateVisitor : public BaseVisitor{
83	public:
84	ReplicateVisitor(SimInfo* info, Vector3i opt);
85	virtual void visit(Atom* atom);
86	virtual void visit(DirectionalAtom* datom);
87	virtual void visit(RigidBody* rb);
88
89	virtual const std::string toString();
90	protected:
91	void internalVisit(StuntDouble* sd);
92	void replicate(std::vector<AtomInfo>& infoList, AtomData data, const Mat3x3d& box);
93
94	private:
95	std::vector<Vector3i> dir;
96	SimInfo* info;
97	Vector3i replicateOpt;
98	};
99
100	class XYZVisitor : public BaseVisitor{
101	public:
102
103	XYZVisitor(SimInfo* info);
104
105	XYZVisitor(SimInfo* info, const std::string& script);
106
107	virtual void visit(Atom* atom);
108	virtual void visit(DirectionalAtom* datom);
109	virtual void visit(RigidBody* rb);
110
111	virtual void update();
112
113	virtual const std::string toString();
114
115	void writeFrame(std::ostream& outStream);
116	void clear() {frame.clear();}
117	void doPositions(bool pos) {doPositions_ = pos;}
118	void doVelocities(bool vel) {doVelocities_ = vel;}
119	void doForces(bool frc) {doForces_ = frc;}
120	void doVectors(bool vec) {doVectors_ = vec;}
121	void doCharges(bool chg) {doCharges_ = chg;}
122	void doElectricFields(bool efl) {doElectricFields_ = efl;}
123
124	protected:
125	void internalVisit(StuntDouble* sd);
126	bool isSelected(StuntDouble* sd);
127
128	private:
129	std::string trimmedName(const std::string& atomType);
130
131	SimInfo* info;
132	SelectionManager seleMan;
133	SelectionEvaluator evaluator;
134	std::vector<std::string> frame;
135	bool doPositions_;
136	bool doVelocities_;
137	bool doForces_;
138	bool doVectors_;
139	bool doCharges_;
140	bool doElectricFields_;
141	};
142
143
144	class PrepareVisitor : public BaseVisitor{
145	public:
146	PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}
147
148	virtual void visit(Atom* atom) {internalVisit(atom);}
149	virtual void visit(DirectionalAtom* datom) {internalVisit(reinterpret_cast<Atom*>(datom));}
150	virtual void visit(RigidBody* rb) {internalVisit(rb);}
151
152	virtual const std::string toString();
153
154	protected:
155	void internalVisit(Atom* atom);
156	void internalVisit(RigidBody* rb);
157	};
158
159	class WaterTypeVisitor : public BaseVisitor{
160	public:
161	WaterTypeVisitor() ;
162	virtual void visit(Atom* atom) {}
163	virtual void visit(DirectionalAtom* datom) {}
164	virtual void visit(RigidBody* rb);
165
166	virtual const std::string toString();
167
168	private:
169	std::string trimmedName(const std::string& atomType);
170
171	std::set<std::string> waterTypeList;
172	};
173
174
175	}//namespace OpenMD
176	#endif //_OTHERVISITOR_H_