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. 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]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
  
/**
 * @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"

namespace OpenMD{

  struct FrameData {
    int id;                   /**< identification number of the snapshot */
    RealType currentTime;     /**< current time */
    Mat3x3d hmat;             /**< axes of the periodic box in matrix form */
    Mat3x3d invHmat;          /**< the inverse of the Hmat matrix */
    bool orthoRhombic;        /**< is this an orthorhombic periodic box? */
    RealType volume;          /**< total volume of this frame */
    RealType pressure;        /**< pressure of this frame */
    RealType totalEnergy;     /**< total energy of this frame */
    RealType kineticEnergy;   /**< kinetic energy of this frame */
    RealType potentialEnergy; /**< potential energy of this frame */
    RealType temperature;     /**< temperature of this frame */
    RealType chi;             /**< thermostat velocity */
    RealType integralOfChiDt; /**< the actual thermostat */
    RealType electronicTemperature; /**< temperature of the electronic degrees of freedom */
    RealType chiQ;            /**< fluctuating charge thermostat velocity */
    RealType integralOfChiQDt; /**< the actual fluctuating charge thermostat */
    Mat3x3d eta;              /**< barostat matrix */
    Vector3d COM;             /**< location of center of mass */
    Vector3d COMvel;          /**< system center of mass velocity */
    Vector3d COMw;            /**< system center of mass angular velocity */
    Mat3x3d stressTensor;     /**< stress tensor */
    Mat3x3d pressureTensor;   /**< pressure tensor */
    Vector3d systemDipole;    /**< total system dipole moment */
    Vector3d conductiveHeatFlux; /**< heat flux vector (conductive only) */
  };


  /**
   * @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, 
             int nCutoffGroups) : atomData(nAtoms), 
                                  rigidbodyData(nRigidbodies),
                                  cgData(nCutoffGroups, DataStorage::dslPosition), 
                                  orthoTolerance_(1e-6), hasCOM_(false), hasVolume_(false){
      
      frameData.id = -1;                   
      frameData.currentTime = 0;     
      frameData.hmat = Mat3x3d(0.0);             
      frameData.invHmat = Mat3x3d(0.0);          
      frameData.orthoRhombic = false;        
      frameData.volume = 0.0;          
      frameData.pressure = 0.0;        
      frameData.totalEnergy = 0.0;     
      frameData.kineticEnergy = 0.0;   
      frameData.potentialEnergy = 0.0; 
      frameData.temperature = 0.0;     
      frameData.chi = 0.0;             
      frameData.integralOfChiDt = 0.0; 
      frameData.electronicTemperature = 0.0;
      frameData.chiQ = 0.0;            
      frameData.integralOfChiQDt = 0.0; 
      frameData.eta = Mat3x3d(0.0);              
      frameData.COM = V3Zero;             
      frameData.COMvel = V3Zero;          
      frameData.COMw = V3Zero;            
      frameData.stressTensor = Mat3x3d(0.0);              
      frameData.pressureTensor = Mat3x3d(0.0);   
      frameData.systemDipole = V3Zero;            
      frameData.conductiveHeatFlux = V3Zero;            
    }

    Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups, 
             int storageLayout) : atomData(nAtoms, storageLayout), 
                                  rigidbodyData(nRigidbodies, storageLayout),
                                  cgData(nCutoffGroups, DataStorage::dslPosition),
                                  orthoTolerance_(1e-6),
                                  hasCOM_(false),
                                  hasVolume_(false) {
      frameData.id = -1;                   
      frameData.currentTime = 0;     
      frameData.hmat = Mat3x3d(0.0);             
      frameData.invHmat = Mat3x3d(0.0);          
      frameData.orthoRhombic = false;        
      frameData.volume = 0.0;          
      frameData.pressure = 0.0;        
      frameData.totalEnergy = 0.0;     
      frameData.kineticEnergy = 0.0;   
      frameData.potentialEnergy = 0.0; 
      frameData.temperature = 0.0;     
      frameData.chi = 0.0;             
      frameData.integralOfChiDt = 0.0; 
      frameData.electronicTemperature = 0.0;
      frameData.chiQ = 0.0;            
      frameData.integralOfChiQDt = 0.0; 
      frameData.eta = Mat3x3d(0.0);              
      frameData.COM = V3Zero;             
      frameData.COMvel = V3Zero;          
      frameData.COMw = V3Zero;            
      frameData.stressTensor = Mat3x3d(0.0);              
      frameData.pressureTensor = Mat3x3d(0.0);   
      frameData.systemDipole = V3Zero;            
      frameData.conductiveHeatFlux = V3Zero;            
    }
    
    /** Returns the id of this Snapshot */
    int getID() {
      return frameData.id;
    }

    /** Sets the id of this Snapshot */
    void setID(int id) {
      frameData.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 number of rigid bodies */
    int getNumberOfCutoffGroups() {
      return cgData.getSize();
    }

    /** Returns the H-Matrix */
    Mat3x3d getHmat() {
      return frameData.hmat;
    }

    /** Sets the H-Matrix */
    void setHmat(const Mat3x3d& m);
            
    RealType getVolume() {
      if (hasVolume_){
        return frameData.volume;
      }else{
        return frameData.hmat.determinant();
      }
    }

    void setVolume(RealType volume){
      hasVolume_=true;
      frameData.volume = volume;
    }

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

    /** Wrapping the vector according to periodic boundary condition*/
    void wrapVector(Vector3d& v);
    /** Scaling a vector to multiples of the periodic box */
    Vector3d scaleVector(Vector3d &v);


    Vector3d getCOM();
    Vector3d getCOMvel();
    Vector3d getCOMw();
            
    RealType getTime() {
      return frameData.currentTime;
    }

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

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

    RealType getChi() {
      return frameData.chi;
    }

    void setChi(RealType chi) {
      frameData.chi = chi;
    }

    RealType getIntegralOfChiDt() {
      return frameData.integralOfChiDt;
    }

    void setIntegralOfChiDt(RealType integralOfChiDt) {
      frameData.integralOfChiDt = integralOfChiDt;
    }
            
    RealType getChiElectronic() {
      return frameData.chiQ;
    }

    void setChiElectronic(RealType chiQ) {
      frameData.chiQ = chiQ;
    }

    RealType getIntegralOfChiElectronicDt() {
      return frameData.integralOfChiQDt;
    }

    void setIntegralOfChiElectronicDt(RealType integralOfChiQDt) {
      frameData.integralOfChiQDt = integralOfChiQDt;
    }
            

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

    Mat3x3d getEta() {
      return frameData.eta;
    }

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

    Mat3x3d getStressTensor() {
      return frameData.stressTensor;
    }
        
    void setStressTensor(const Mat3x3d& stressTensor) {
      frameData.stressTensor = stressTensor;
    }

    Vector3d getConductiveHeatFlux() {
      return frameData.conductiveHeatFlux;
    }
        
    void setConductiveHeatFlux(const Vector3d& heatFlux) {
      frameData.conductiveHeatFlux = heatFlux;
    }

    bool hasCOM() {
      return hasCOM_;
    }

    void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
      frameData.COM = COM;
      frameData.COMvel = COMvel;
      frameData.COMw = COMw;
      hasCOM_ = true;
    }

    DataStorage atomData;
    DataStorage rigidbodyData;
    DataStorage cgData;
    FrameData frameData;
    Stats statData;

  private:
    RealType orthoTolerance_;
    bool hasCOM_;
    bool hasVolume_;    
  };

  typedef DataStorage (Snapshot::*DataStoragePointer); 
}
#endif //BRAINS_SNAPSHOT_HPP
Revision:	1723
Committed:	Thu May 24 20:59:54 2012 UTC (12 years, 11 months ago) by gezelter
File size:	11043 byte(s)
Log Message:	Bug fixes for heat flux import
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	tim	122	*
4	gezelter	246	* 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	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	tim	122	*/
42	gezelter	246
43	gezelter	507	/**
44			* @file Snapshot.hpp
45			* @author tlin
46			* @date 10/20/2004
47			* @time 23:56am
48			* @version 1.0
49			*/
50	tim	146
51	tim	122	#ifndef BRAINS_SNAPSHOT_HPP
52			#define BRAINS_SNAPSHOT_HPP
53	tim	137
54			#include <vector>
55
56	tim	155	#include "brains/DataStorage.hpp"
57	gezelter	246	#include "brains/Stats.hpp"
58	tim	137
59	gezelter	1390	namespace OpenMD{
60	tim	122
61	gezelter	1715	struct FrameData {
62			int id; /*< identification number of the snapshot /
63			RealType currentTime; /*< current time /
64			Mat3x3d hmat; /*< axes of the periodic box in matrix form /
65			Mat3x3d invHmat; /*< the inverse of the Hmat matrix /
66			bool orthoRhombic; /*< is this an orthorhombic periodic box? /
67			RealType volume; /*< total volume of this frame /
68			RealType pressure; /*< pressure of this frame /
69			RealType totalEnergy; /*< total energy of this frame /
70			RealType kineticEnergy; /*< kinetic energy of this frame /
71			RealType potentialEnergy; /*< potential energy of this frame /
72			RealType temperature; /*< temperature of this frame /
73			RealType chi; /*< thermostat velocity /
74			RealType integralOfChiDt; /*< the actual thermostat /
75			RealType electronicTemperature; /*< temperature of the electronic degrees of freedom /
76			RealType chiQ; /*< fluctuating charge thermostat velocity /
77			RealType integralOfChiQDt; /*< the actual fluctuating charge thermostat /
78			Mat3x3d eta; /*< barostat matrix /
79			Vector3d COM; /*< location of center of mass /
80			Vector3d COMvel; /*< system center of mass velocity /
81			Vector3d COMw; /*< system center of mass angular velocity /
82	gezelter	1723	Mat3x3d stressTensor; /*< stress tensor /
83	gezelter	1715	Mat3x3d pressureTensor; /*< pressure tensor /
84			Vector3d systemDipole; /*< total system dipole moment /
85	gezelter	1723	Vector3d conductiveHeatFlux; /*< heat flux vector (conductive only) /
86	gezelter	1715	};
87
88
89	gezelter	507	/**
90			* @class Snapshot Snapshot.hpp "brains/Snapshot.hpp"
91			* @brief Snapshot class is a repository class for storing dynamic data during
92			* Simulation
93	gezelter	1540	* Every snapshot class will contain one DataStorage for atoms and one DataStorage
94	gezelter	507	* for rigid bodies.
95			*/
96			class Snapshot {
97			public:
98	tim	146
99	gezelter	1540	Snapshot(int nAtoms, int nRigidbodies,
100			int nCutoffGroups) : atomData(nAtoms),
101			rigidbodyData(nRigidbodies),
102	gezelter	1715	cgData(nCutoffGroups, DataStorage::dslPosition),
103			orthoTolerance_(1e-6), hasCOM_(false), hasVolume_(false){
104
105			frameData.id = -1;
106			frameData.currentTime = 0;
107			frameData.hmat = Mat3x3d(0.0);
108			frameData.invHmat = Mat3x3d(0.0);
109			frameData.orthoRhombic = false;
110			frameData.volume = 0.0;
111			frameData.pressure = 0.0;
112			frameData.totalEnergy = 0.0;
113			frameData.kineticEnergy = 0.0;
114			frameData.potentialEnergy = 0.0;
115			frameData.temperature = 0.0;
116			frameData.chi = 0.0;
117			frameData.integralOfChiDt = 0.0;
118			frameData.electronicTemperature = 0.0;
119			frameData.chiQ = 0.0;
120			frameData.integralOfChiQDt = 0.0;
121			frameData.eta = Mat3x3d(0.0);
122			frameData.COM = V3Zero;
123			frameData.COMvel = V3Zero;
124			frameData.COMw = V3Zero;
125	gezelter	1723	frameData.stressTensor = Mat3x3d(0.0);
126	gezelter	1715	frameData.pressureTensor = Mat3x3d(0.0);
127			frameData.systemDipole = V3Zero;
128	gezelter	1723	frameData.conductiveHeatFlux = V3Zero;
129	gezelter	507	}
130	tim	137
131	gezelter	1540	Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups,
132			int storageLayout) : atomData(nAtoms, storageLayout),
133			rigidbodyData(nRigidbodies, storageLayout),
134			cgData(nCutoffGroups, DataStorage::dslPosition),
135	gezelter	1715	orthoTolerance_(1e-6),
136			hasCOM_(false),
137	gezelter	1708	hasVolume_(false) {
138	gezelter	1715	frameData.id = -1;
139			frameData.currentTime = 0;
140			frameData.hmat = Mat3x3d(0.0);
141			frameData.invHmat = Mat3x3d(0.0);
142			frameData.orthoRhombic = false;
143			frameData.volume = 0.0;
144			frameData.pressure = 0.0;
145			frameData.totalEnergy = 0.0;
146			frameData.kineticEnergy = 0.0;
147			frameData.potentialEnergy = 0.0;
148			frameData.temperature = 0.0;
149			frameData.chi = 0.0;
150			frameData.integralOfChiDt = 0.0;
151			frameData.electronicTemperature = 0.0;
152			frameData.chiQ = 0.0;
153			frameData.integralOfChiQDt = 0.0;
154			frameData.eta = Mat3x3d(0.0);
155			frameData.COM = V3Zero;
156			frameData.COMvel = V3Zero;
157			frameData.COMw = V3Zero;
158	gezelter	1723	frameData.stressTensor = Mat3x3d(0.0);
159	gezelter	1715	frameData.pressureTensor = Mat3x3d(0.0);
160			frameData.systemDipole = V3Zero;
161	gezelter	1723	frameData.conductiveHeatFlux = V3Zero;
162	gezelter	1540	}
163
164	gezelter	507	/** Returns the id of this Snapshot */
165			int getID() {
166	gezelter	1715	return frameData.id;
167	gezelter	507	}
168	tim	137
169	gezelter	507	/** Sets the id of this Snapshot */
170			void setID(int id) {
171	gezelter	1715	frameData.id = id;
172	gezelter	507	}
173	tim	137
174	gezelter	507	int getSize() {
175			return atomData.getSize() + rigidbodyData.getSize();
176			}
177	tim	152
178	gezelter	507	/** Returns the number of atoms */
179			int getNumberOfAtoms() {
180			return atomData.getSize();
181			}
182	tim	152
183	gezelter	507	/** Returns the number of rigid bodies */
184			int getNumberOfRigidBodies() {
185			return rigidbodyData.getSize();
186			}
187	tim	152
188	gezelter	1544	/** Returns the number of rigid bodies */
189			int getNumberOfCutoffGroups() {
190			return cgData.getSize();
191			}
192
193	gezelter	507	/** Returns the H-Matrix */
194			Mat3x3d getHmat() {
195	gezelter	1715	return frameData.hmat;
196	gezelter	507	}
197	tim	152
198	gezelter	507	/** Sets the H-Matrix */
199			void setHmat(const Mat3x3d& m);
200	gezelter	246
201	tim	963	RealType getVolume() {
202	chuckv	1302	if (hasVolume_){
203	gezelter	1715	return frameData.volume;
204	chuckv	1302	}else{
205	gezelter	1715	return frameData.hmat.determinant();
206	chuckv	1302	}
207	gezelter	507	}
208	tim	152
209	chuckv	1302	void setVolume(RealType volume){
210			hasVolume_=true;
211	gezelter	1715	frameData.volume = volume;
212	chuckv	1302	}
213
214	gezelter	507	/** Returns the inverse H-Matrix */
215			Mat3x3d getInvHmat() {
216	gezelter	1715	return frameData.invHmat;
217	gezelter	507	}
218	tim	152
219	gezelter	507	/** Wrapping the vector according to periodic boundary condition*/
220			void wrapVector(Vector3d& v);
221	gezelter	1562	/** Scaling a vector to multiples of the periodic box */
222			Vector3d scaleVector(Vector3d &v);
223
224
225	gezelter	1104	Vector3d getCOM();
226			Vector3d getCOMvel();
227			Vector3d getCOMw();
228	gezelter	246
229	tim	963	RealType getTime() {
230	gezelter	1715	return frameData.currentTime;
231	gezelter	507	}
232	tim	152
233	tim	963	void increaseTime(RealType dt) {
234	gezelter	507	setTime(getTime() + dt);
235			}
236	tim	152
237	tim	963	void setTime(RealType time) {
238	gezelter	1715	frameData.currentTime =time;
239	gezelter	507	//time at statData is redundant
240	gezelter	1715	statData[Stats::TIME] = frameData.currentTime;
241	gezelter	507	}
242	tim	152
243	tim	963	RealType getChi() {
244	gezelter	1715	return frameData.chi;
245	gezelter	507	}
246	gezelter	246
247	tim	963	void setChi(RealType chi) {
248	gezelter	1715	frameData.chi = chi;
249	gezelter	507	}
250	gezelter	246
251	tim	963	RealType getIntegralOfChiDt() {
252	gezelter	1715	return frameData.integralOfChiDt;
253	gezelter	507	}
254	gezelter	246
255	tim	963	void setIntegralOfChiDt(RealType integralOfChiDt) {
256	gezelter	1715	frameData.integralOfChiDt = integralOfChiDt;
257	gezelter	507	}
258	gezelter	246
259	gezelter	1715	RealType getChiElectronic() {
260			return frameData.chiQ;
261			}
262	gezelter	1021
263	gezelter	1715	void setChiElectronic(RealType chiQ) {
264			frameData.chiQ = chiQ;
265			}
266
267			RealType getIntegralOfChiElectronicDt() {
268			return frameData.integralOfChiQDt;
269			}
270
271			void setIntegralOfChiElectronicDt(RealType integralOfChiQDt) {
272			frameData.integralOfChiQDt = integralOfChiQDt;
273			}
274
275
276	gezelter	1021	void setOrthoTolerance(RealType orthoTolerance) {
277			orthoTolerance_ = orthoTolerance;
278			}
279
280	gezelter	507	Mat3x3d getEta() {
281	gezelter	1715	return frameData.eta;
282	gezelter	507	}
283	gezelter	246
284	gezelter	507	void setEta(const Mat3x3d& eta) {
285	gezelter	1715	frameData.eta = eta;
286	gezelter	507	}
287	gezelter	1104
288	gezelter	1723	Mat3x3d getStressTensor() {
289			return frameData.stressTensor;
290	gezelter	1709	}
291
292	gezelter	1723	void setStressTensor(const Mat3x3d& stressTensor) {
293			frameData.stressTensor = stressTensor;
294	gezelter	1709	}
295
296	gezelter	1723	Vector3d getConductiveHeatFlux() {
297			return frameData.conductiveHeatFlux;
298			}
299
300			void setConductiveHeatFlux(const Vector3d& heatFlux) {
301			frameData.conductiveHeatFlux = heatFlux;
302			}
303
304	gezelter	1104	bool hasCOM() {
305			return hasCOM_;
306			}
307
308			void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
309	gezelter	1715	frameData.COM = COM;
310			frameData.COMvel = COMvel;
311			frameData.COMw = COMw;
312	gezelter	1104	hasCOM_ = true;
313			}
314	gezelter	1540
315	gezelter	507	DataStorage atomData;
316			DataStorage rigidbodyData;
317	gezelter	1540	DataStorage cgData;
318	gezelter	1715	FrameData frameData;
319	gezelter	1541	Stats statData;
320	gezelter	1540
321	gezelter	507	private:
322	gezelter	1021	RealType orthoTolerance_;
323	gezelter	1104	bool hasCOM_;
324	gezelter	1715	bool hasVolume_;
325	gezelter	507	};
326	tim	122
327	gezelter	507	typedef DataStorage (Snapshot::*DataStoragePointer);
328	tim	122	}
329			#endif //BRAINS_SNAPSHOT_HPP