src/brains/Snapshot.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.
 */
  
/**
 * @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), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) {

    }

    Snapshot(int nAtoms, int nRigidbodies, int storageLayout) 
      : atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout),
        currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false)  {

      }
            
    /** 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);
            
    RealType 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);
    Vector3d getCOM();
    Vector3d getCOMvel();
    Vector3d getCOMw();
            
    RealType getTime() {
      return currentTime_;
    }

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

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

    RealType getChi() {
      return chi_;
    }

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

    RealType getIntegralOfChiDt() {
      return integralOfChiDt_;
    }

    void setIntegralOfChiDt(RealType integralOfChiDt) {
      integralOfChiDt_ = integralOfChiDt;
    }
            

    void setOrthoTolerance(RealType orthoTolerance) {
      orthoTolerance_ = orthoTolerance;
    }

    Mat3x3d getEta() {
      return eta_;
    }

    void setEta(const Mat3x3d& eta) {
      eta_ = eta;
    }

    bool hasCOM() {
      return hasCOM_;
    }

    void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
      COM_ = COM;
      COMvel_ = COMvel;
      COMw_ = COMw;
      hasCOM_ = true;
    }
                  
    DataStorage atomData;
    DataStorage rigidbodyData;
    Stats statData;
            
  private:
    RealType currentTime_;

    Mat3x3d hmat_;
    Mat3x3d invHmat_;
    RealType orthoTolerance_;
    int orthoRhombic_;

    RealType chi_;
    RealType integralOfChiDt_;
    Mat3x3d eta_;
    Vector3d COM_;
    Vector3d COMvel_;
    Vector3d COMw_;
    bool hasCOM_;
            
    int id_; /**< identification number of the snapshot */
  };

  typedef DataStorage (Snapshot::*DataStoragePointer); 
}
#endif //BRAINS_SNAPSHOT_HPP
Revision:	3110
Committed:	Wed Jan 3 20:47:00 2007 UTC (17 years, 8 months ago) by chuckv
File size:	5841 byte(s)
Log Message:	Changes to add thetacorr to dynamic props and fixes to radial rcorr.
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	tim	1615	*
4	gezelter	1930	* 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	tim	1615	*/
41	gezelter	1930
42	gezelter	2204	/**
43			* @file Snapshot.hpp
44			* @author tlin
45			* @date 10/20/2004
46			* @time 23:56am
47			* @version 1.0
48			*/
49	tim	1639
50	tim	1615	#ifndef BRAINS_SNAPSHOT_HPP
51			#define BRAINS_SNAPSHOT_HPP
52	tim	1630
53			#include <vector>
54
55	tim	1648	#include "brains/DataStorage.hpp"
56	gezelter	1930	#include "brains/Stats.hpp"
57			#include "UseTheForce/DarkSide/simulation_interface.h"
58	tim	1630
59	chuckv	3110
60	tim	1615	namespace oopse{
61
62	gezelter	2204	/**
63			* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
64			* @brief Snapshot class is a repository class for storing dynamic data during
65			* Simulation
66			* Every snapshot class will contain one DataStorage for atoms and one DataStorage
67			* for rigid bodies.
68			*/
69			class Snapshot {
70			public:
71	tim	1639
72	gezelter	2204	Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
73	chuckv	3110	currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) {
74	gezelter	1930
75	gezelter	2204	}
76	tim	1630
77	gezelter	2204	Snapshot(int nAtoms, int nRigidbodies, int storageLayout)
78			: atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout),
79	chuckv	3110	currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) {
80	tim	2000
81	gezelter	2204	}
82	tim	1615
83	gezelter	2204	/** Returns the id of this Snapshot */
84			int getID() {
85			return id_;
86			}
87	tim	1630
88	gezelter	2204	/** Sets the id of this Snapshot */
89			void setID(int id) {
90			id_ = id;
91			}
92	tim	1630
93	gezelter	2204	int getSize() {
94			return atomData.getSize() + rigidbodyData.getSize();
95			}
96	tim	1645
97	gezelter	2204	/** Returns the number of atoms */
98			int getNumberOfAtoms() {
99			return atomData.getSize();
100			}
101	tim	1645
102	gezelter	2204	/** Returns the number of rigid bodies */
103			int getNumberOfRigidBodies() {
104			return rigidbodyData.getSize();
105			}
106	tim	1645
107	gezelter	2204	/** Returns the H-Matrix */
108			Mat3x3d getHmat() {
109			return hmat_;
110			}
111	tim	1645
112	gezelter	2204	/** Sets the H-Matrix */
113			void setHmat(const Mat3x3d& m);
114	gezelter	1930
115	tim	2759	RealType getVolume() {
116	gezelter	2204	return hmat_.determinant();
117			}
118	tim	1645
119	gezelter	2204	/** Returns the inverse H-Matrix */
120			Mat3x3d getInvHmat() {
121			return invHmat_;
122			}
123	tim	1645
124	gezelter	2204	/** Wrapping the vector according to periodic boundary condition*/
125			void wrapVector(Vector3d& v);
126	gezelter	3102	Vector3d getCOM();
127			Vector3d getCOMvel();
128			Vector3d getCOMw();
129	gezelter	1930
130	tim	2759	RealType getTime() {
131	gezelter	2204	return currentTime_;
132			}
133	tim	1645
134	tim	2759	void increaseTime(RealType dt) {
135	gezelter	2204	setTime(getTime() + dt);
136			}
137	tim	1645
138	tim	2759	void setTime(RealType time) {
139	gezelter	2204	currentTime_ =time;
140			//time at statData is redundant
141			statData[Stats::TIME] = currentTime_;
142			}
143	tim	1645
144	tim	2759	RealType getChi() {
145	gezelter	2204	return chi_;
146			}
147	gezelter	1930
148	tim	2759	void setChi(RealType chi) {
149	gezelter	2204	chi_ = chi;
150			}
151	gezelter	1930
152	tim	2759	RealType getIntegralOfChiDt() {
153	gezelter	2204	return integralOfChiDt_;
154			}
155	gezelter	1930
156	tim	2759	void setIntegralOfChiDt(RealType integralOfChiDt) {
157	gezelter	2204	integralOfChiDt_ = integralOfChiDt;
158			}
159	gezelter	1930
160	gezelter	2970
161			void setOrthoTolerance(RealType orthoTolerance) {
162			orthoTolerance_ = orthoTolerance;
163			}
164
165	gezelter	2204	Mat3x3d getEta() {
166			return eta_;
167			}
168	gezelter	1930
169	gezelter	2204	void setEta(const Mat3x3d& eta) {
170			eta_ = eta;
171			}
172	gezelter	3102
173			bool hasCOM() {
174			return hasCOM_;
175			}
176
177			void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
178			COM_ = COM;
179			COMvel_ = COMvel;
180			COMw_ = COMw;
181			hasCOM_ = true;
182			}
183
184	gezelter	2204	DataStorage atomData;
185			DataStorage rigidbodyData;
186			Stats statData;
187	tim	1645
188	gezelter	2204	private:
189	tim	2759	RealType currentTime_;
190	gezelter	1930
191	gezelter	2204	Mat3x3d hmat_;
192			Mat3x3d invHmat_;
193	gezelter	2970	RealType orthoTolerance_;
194	gezelter	2204	int orthoRhombic_;
195	gezelter	1930
196	tim	2759	RealType chi_;
197			RealType integralOfChiDt_;
198	gezelter	2204	Mat3x3d eta_;
199	gezelter	3102	Vector3d COM_;
200			Vector3d COMvel_;
201			Vector3d COMw_;
202			bool hasCOM_;
203	gezelter	1930
204	gezelter	2204	int id_; /*< identification number of the snapshot /
205			};
206	tim	1615
207	gezelter	2204	typedef DataStorage (Snapshot::*DataStoragePointer);
208	tim	1615	}
209			#endif //BRAINS_SNAPSHOT_HPP