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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 1112 by chuckv, Wed Jan 3 20:47:00 2007 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 69 | Line 70 | namespace oopse{
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) {
73 >                                             currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) {
74  
75      }
76  
77      Snapshot(int nAtoms, int nRigidbodies, int storageLayout)
78        : atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout),
79 <        currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
79 >        currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false)  {
80  
81        }
82              
# Line 122 | Line 123 | namespace oopse{
123  
124      /** Wrapping the vector according to periodic boundary condition*/
125      void wrapVector(Vector3d& v);
126 <
126 >    Vector3d getCOM();
127 >    Vector3d getCOMvel();
128 >    Vector3d getCOMw();
129              
130      RealType getTime() {
131        return currentTime_;
# Line 154 | Line 157 | namespace oopse{
157        integralOfChiDt_ = integralOfChiDt;
158      }
159              
160 +
161 +    void setOrthoTolerance(RealType orthoTolerance) {
162 +      orthoTolerance_ = orthoTolerance;
163 +    }
164 +
165      Mat3x3d getEta() {
166        return eta_;
167      }
# Line 161 | Line 169 | namespace oopse{
169      void setEta(const Mat3x3d& eta) {
170        eta_ = eta;
171      }
172 <            
172 >
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      DataStorage atomData;
185      DataStorage rigidbodyData;
186      Stats statData;
# Line 171 | Line 190 | namespace oopse{
190  
191      Mat3x3d hmat_;
192      Mat3x3d invHmat_;
193 +    RealType orthoTolerance_;
194      int orthoRhombic_;
195  
196      RealType chi_;
197      RealType integralOfChiDt_;
198      Mat3x3d eta_;
199 +    Vector3d COM_;
200 +    Vector3d COMvel_;
201 +    Vector3d COMw_;
202 +    bool hasCOM_;
203              
204      int id_; /**< identification number of the snapshot */
205    };

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