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root/OpenMD/branches/development/src/brains/Snapshot.hpp
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Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 1301 by gezelter, Wed Sep 10 18:11:32 2008 UTC vs.
Revision 1302 by chuckv, Tue Oct 7 17:12:48 2008 UTC

# Line 77 | Line 77 | namespace oopse{
77                                               chi_(0.0),
78                                               integralOfChiDt_(0.0),
79                                               eta_(0.0), id_(-1),
80 <                                             hasCOM_(false) {
80 >                                             hasCOM_(false), hasVolume_(false), volume_(0.0) {
81  
82      }
83  
# Line 85 | Line 85 | namespace oopse{
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)  {
88 >        integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false), hasVolume_(false),volume_(0.0)  {
89  
90        }
91              
# Line 122 | 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 201 | Line 210 | namespace oopse{
210      Mat3x3d invHmat_;
211      RealType orthoTolerance_;
212      int orthoRhombic_;
213 +    RealType volume_;
214  
215      RealType chi_;
216      RealType integralOfChiDt_;
# Line 210 | Line 220 | namespace oopse{
220      Vector3d COMw_;
221      int id_; /**< identification number of the snapshot */
222      bool hasCOM_;
223 +    bool hasVolume_;
224              
225    };
226  

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