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root/OpenMD/trunk/src/brains/Snapshot.hpp
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Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1302 by chuckv, Tue Oct 7 17:12:48 2008 UTC

# Line 56 | Line 56
56   #include "brains/Stats.hpp"
57   #include "UseTheForce/DarkSide/simulation_interface.h"
58  
59 +
60   namespace oopse{
61  
62    /**
# Line 68 | Line 69 | namespace oopse{
69    class Snapshot {
70    public:
71              
72 <    Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
73 <                                             currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
72 >    Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms),
73 >                                             rigidbodyData(nRigidbodies),
74 >                                             currentTime_(0),
75 >                                             orthoTolerance_(1e-6),
76 >                                             orthoRhombic_(0),
77 >                                             chi_(0.0),
78 >                                             integralOfChiDt_(0.0),
79 >                                             eta_(0.0), id_(-1),
80 >                                             hasCOM_(false), hasVolume_(false), volume_(0.0) {
81  
82      }
83  
84      Snapshot(int nAtoms, int nRigidbodies, int storageLayout)
85 <      : atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout),
86 <        currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
85 >      : atomData(nAtoms, storageLayout),
86 >        rigidbodyData(nRigidbodies, storageLayout),
87 >        currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0),
88 >        integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false), hasVolume_(false),volume_(0.0)  {
89  
90        }
91              
# Line 112 | Line 122 | namespace oopse{
122      void setHmat(const Mat3x3d& m);
123              
124      RealType getVolume() {
125 <      return hmat_.determinant();
125 >      if (hasVolume_){
126 >        return volume_;
127 >      }else{
128 >        return hmat_.determinant();
129 >      }
130      }
131  
132 +    void setVolume(RealType volume){
133 +      hasVolume_=true;
134 +      volume_ = volume;
135 +    }
136 +
137      /** Returns the inverse H-Matrix */
138      Mat3x3d getInvHmat() {
139        return invHmat_;
# Line 122 | Line 141 | namespace oopse{
141  
142      /** Wrapping the vector according to periodic boundary condition*/
143      void wrapVector(Vector3d& v);
144 <
144 >    Vector3d getCOM();
145 >    Vector3d getCOMvel();
146 >    Vector3d getCOMw();
147              
148      RealType getTime() {
149        return currentTime_;
# Line 154 | Line 175 | namespace oopse{
175        integralOfChiDt_ = integralOfChiDt;
176      }
177              
178 +
179 +    void setOrthoTolerance(RealType orthoTolerance) {
180 +      orthoTolerance_ = orthoTolerance;
181 +    }
182 +
183      Mat3x3d getEta() {
184        return eta_;
185      }
# Line 161 | Line 187 | namespace oopse{
187      void setEta(const Mat3x3d& eta) {
188        eta_ = eta;
189      }
190 <            
190 >
191 >    bool hasCOM() {
192 >      return hasCOM_;
193 >    }
194 >
195 >    void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
196 >      COM_ = COM;
197 >      COMvel_ = COMvel;
198 >      COMw_ = COMw;
199 >      hasCOM_ = true;
200 >    }
201 >                  
202      DataStorage atomData;
203      DataStorage rigidbodyData;
204      Stats statData;
# Line 171 | Line 208 | namespace oopse{
208  
209      Mat3x3d hmat_;
210      Mat3x3d invHmat_;
211 +    RealType orthoTolerance_;
212      int orthoRhombic_;
213 +    RealType volume_;
214  
215      RealType chi_;
216      RealType integralOfChiDt_;
217      Mat3x3d eta_;
218 <            
218 >    Vector3d COM_;
219 >    Vector3d COMvel_;
220 >    Vector3d COMw_;
221      int id_; /**< identification number of the snapshot */
222 +    bool hasCOM_;
223 +    bool hasVolume_;
224 +            
225    };
226  
227    typedef DataStorage (Snapshot::*DataStoragePointer);

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