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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 1104 by gezelter, Fri Dec 29 21:43:18 2006 UTC

# Line 69 | Line 69 | namespace oopse{
69    public:
70              
71      Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
72 <                                             currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
72 >                                             currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
73  
74      }
75  
76      Snapshot(int nAtoms, int nRigidbodies, int storageLayout)
77        : atomData(nAtoms, storageLayout), rigidbodyData(nRigidbodies, storageLayout),
78 <        currentTime_(0), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
78 >        currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1) {
79  
80        }
81              
# Line 122 | Line 122 | namespace oopse{
122  
123      /** Wrapping the vector according to periodic boundary condition*/
124      void wrapVector(Vector3d& v);
125 <
125 >    Vector3d getCOM();
126 >    Vector3d getCOMvel();
127 >    Vector3d getCOMw();
128              
129      RealType getTime() {
130        return currentTime_;
# Line 154 | Line 156 | namespace oopse{
156        integralOfChiDt_ = integralOfChiDt;
157      }
158              
159 +
160 +    void setOrthoTolerance(RealType orthoTolerance) {
161 +      orthoTolerance_ = orthoTolerance;
162 +    }
163 +
164      Mat3x3d getEta() {
165        return eta_;
166      }
# Line 161 | Line 168 | namespace oopse{
168      void setEta(const Mat3x3d& eta) {
169        eta_ = eta;
170      }
171 <            
171 >
172 >    bool hasCOM() {
173 >      return hasCOM_;
174 >    }
175 >
176 >    void setCOMprops(const Vector3d& COM, const Vector3d& COMvel, const Vector3d& COMw) {
177 >      COM_ = COM;
178 >      COMvel_ = COMvel;
179 >      COMw_ = COMw;
180 >      hasCOM_ = true;
181 >    }
182 >                  
183      DataStorage atomData;
184      DataStorage rigidbodyData;
185      Stats statData;
# Line 171 | Line 189 | namespace oopse{
189  
190      Mat3x3d hmat_;
191      Mat3x3d invHmat_;
192 +    RealType orthoTolerance_;
193      int orthoRhombic_;
194  
195      RealType chi_;
196      RealType integralOfChiDt_;
197      Mat3x3d eta_;
198 +    Vector3d COM_;
199 +    Vector3d COMvel_;
200 +    Vector3d COMw_;
201 +    bool hasCOM_;
202              
203      int id_; /**< identification number of the snapshot */
204    };

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