src/brains/Snapshot.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
 /**
  * @file Snapshot.hpp
  * @author tlin
  * @date 10/20/2004
  * @time 23:56am
  * @version 1.0
  */
  
#ifndef BRAINS_SNAPSHOT_HPP
#define BRAINS_SNAPSHOT_HPP

#include <vector>

#include "brains/DataStorage.hpp"
#include "brains/Stats.hpp"
#include "UseTheForce/DarkSide/simulation_interface.h"

namespace oopse{

    /**
     * @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
     * @brief Snapshot class is a repository class for storing dynamic data during 
     *  Simulation
     * Every snapshot class will contain one DataStorage  for atoms and one DataStorage
     *  for rigid bodies.
     */
    class Snapshot {
        public:
            
            Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
                currentTime_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), orthoRhombic_(0) {

            }

            
            /** Returns the id of this Snapshot */
            int getID() {
                return id_;
            }

            /** Sets the id of this Snapshot */
            void setID(int id) {
                id_ = id;
            }

            int getSize() {
                return atomData.getSize() + rigidbodyData.getSize();
            }

            /** Returns the number of atoms */
            int getNumberOfAtoms() {
                return atomData.getSize();
            }

            /** Returns the number of rigid bodies */
            int getNumberOfRigidBodies() {
                return rigidbodyData.getSize();
            }

            /** Returns the H-Matrix */
            Mat3x3d getHmat() {
                return hmat_;
            }

            /** Sets the H-Matrix */
            void setHmat(const Mat3x3d& m);
            
            double getVolume() {
                return hmat_.determinant();
            }

            /** Returns the inverse H-Matrix */
            Mat3x3d getInvHmat() {
                return invHmat_;
            }

            /** Wrapping the vector according to periodic boundary condition*/
            void wrapVector(Vector3d& v);

            
            double getTime() {
                return currentTime_;
            }

            void increaseTime(double dt) {
                setTime(getTime() + dt);
            }

            void setTime(double time) {
                currentTime_ =time;
                //time at statData is redundant
                statData[Stats::TIME] = currentTime_;
            }

            double getChi() {
                return chi_;
            }

            void setChi(double chi) {
                chi_ = chi;
            }

            double getIntegralOfChiDt() {
                return integralOfChiDt_;
            }

            void setIntegralOfChiDt(double integralOfChiDt) {
                integralOfChiDt_ = integralOfChiDt;
            }
            
            Mat3x3d getEta() {
                return eta_;
            }

            void setEta(const Mat3x3d& eta) {
                eta_ = eta;
            }
            
            DataStorage atomData;
            DataStorage rigidbodyData;
            Stats statData;
            
        private:
            double currentTime_;

            Mat3x3d hmat_;
            Mat3x3d invHmat_;
            int orthoRhombic_;

            double chi_;
            double integralOfChiDt_;
            Mat3x3d eta_;
            
            int id_; /**< identification number of the snapshot */
    };

    typedef DataStorage (Snapshot::*DataStoragePointer); 
}
#endif //BRAINS_SNAPSHOT_HPP
Revision:	1869
Committed:	Wed Dec 8 20:37:47 2004 UTC (19 years, 7 months ago) by tim
File size:	4725 byte(s)
Log Message:	fix a parsing bug in ElectroStaticAtomTypesSectionParser
#	Content
1	/*
2	* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3	*
4	* Contact: oopse@oopse.org
5	*
6	* This program is free software; you can redistribute it and/or
7	* modify it under the terms of the GNU Lesser General Public License
8	* as published by the Free Software Foundation; either version 2.1
9	* of the License, or (at your option) any later version.
10	* All we ask is that proper credit is given for our work, which includes
11	* - but is not limited to - adding the above copyright notice to the beginning
12	* of your source code files, and to any copyright notice that you may distribute
13	* with programs based on this work.
14	*
15	* This program is distributed in the hope that it will be useful,
16	* but WITHOUT ANY WARRANTY; without even the implied warranty of
17	* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18	* GNU Lesser General Public License for more details.
19	*
20	* You should have received a copy of the GNU Lesser General Public License
21	* along with this program; if not, write to the Free Software
22	* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23	*
24	*/
25
26	/**
27	* @file Snapshot.hpp
28	* @author tlin
29	* @date 10/20/2004
30	* @time 23:56am
31	* @version 1.0
32	*/
33
34	#ifndef BRAINS_SNAPSHOT_HPP
35	#define BRAINS_SNAPSHOT_HPP
36
37	#include <vector>
38
39	#include "brains/DataStorage.hpp"
40	#include "brains/Stats.hpp"
41	#include "UseTheForce/DarkSide/simulation_interface.h"
42
43	namespace oopse{
44
45	/**
46	* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
47	* @brief Snapshot class is a repository class for storing dynamic data during
48	* Simulation
49	* Every snapshot class will contain one DataStorage for atoms and one DataStorage
50	* for rigid bodies.
51	*/
52	class Snapshot {
53	public:
54
55	Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
56	currentTime_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), orthoRhombic_(0) {
57
58	}
59
60
61	/** Returns the id of this Snapshot */
62	int getID() {
63	return id_;
64	}
65
66	/** Sets the id of this Snapshot */
67	void setID(int id) {
68	id_ = id;
69	}
70
71	int getSize() {
72	return atomData.getSize() + rigidbodyData.getSize();
73	}
74
75	/** Returns the number of atoms */
76	int getNumberOfAtoms() {
77	return atomData.getSize();
78	}
79
80	/** Returns the number of rigid bodies */
81	int getNumberOfRigidBodies() {
82	return rigidbodyData.getSize();
83	}
84
85	/** Returns the H-Matrix */
86	Mat3x3d getHmat() {
87	return hmat_;
88	}
89
90	/** Sets the H-Matrix */
91	void setHmat(const Mat3x3d& m);
92
93	double getVolume() {
94	return hmat_.determinant();
95	}
96
97	/** Returns the inverse H-Matrix */
98	Mat3x3d getInvHmat() {
99	return invHmat_;
100	}
101
102	/** Wrapping the vector according to periodic boundary condition*/
103	void wrapVector(Vector3d& v);
104
105
106	double getTime() {
107	return currentTime_;
108	}
109
110	void increaseTime(double dt) {
111	setTime(getTime() + dt);
112	}
113
114	void setTime(double time) {
115	currentTime_ =time;
116	//time at statData is redundant
117	statData[Stats::TIME] = currentTime_;
118	}
119
120	double getChi() {
121	return chi_;
122	}
123
124	void setChi(double chi) {
125	chi_ = chi;
126	}
127
128	double getIntegralOfChiDt() {
129	return integralOfChiDt_;
130	}
131
132	void setIntegralOfChiDt(double integralOfChiDt) {
133	integralOfChiDt_ = integralOfChiDt;
134	}
135
136	Mat3x3d getEta() {
137	return eta_;
138	}
139
140	void setEta(const Mat3x3d& eta) {
141	eta_ = eta;
142	}
143
144	DataStorage atomData;
145	DataStorage rigidbodyData;
146	Stats statData;
147
148	private:
149	double currentTime_;
150
151	Mat3x3d hmat_;
152	Mat3x3d invHmat_;
153	int orthoRhombic_;
154
155	double chi_;
156	double integralOfChiDt_;
157	Mat3x3d eta_;
158
159	int id_; /*< identification number of the snapshot /
160	};
161
162	typedef DataStorage (Snapshot::*DataStoragePointer);
163	}
164	#endif //BRAINS_SNAPSHOT_HPP