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root/OpenMD/trunk/src/brains/Snapshot.hpp
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Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 1112 by chuckv, Wed Jan 3 20:47:00 2007 UTC vs.
Revision 1302 by chuckv, Tue Oct 7 17:12:48 2008 UTC

# Line 69 | Line 69 | namespace oopse{
69    class Snapshot {
70    public:
71              
72 <    Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies),
73 <                                             currentTime_(0), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false) {
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), orthoTolerance_(1e-6), orthoRhombic_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), id_(-1), hasCOM_(false)  {
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 113 | 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 192 | Line 210 | namespace oopse{
210      Mat3x3d invHmat_;
211      RealType orthoTolerance_;
212      int orthoRhombic_;
213 +    RealType volume_;
214  
215      RealType chi_;
216      RealType integralOfChiDt_;
# Line 199 | Line 218 | namespace oopse{
218      Vector3d COM_;
219      Vector3d COMvel_;
220      Vector3d COMw_;
221 +    int id_; /**< identification number of the snapshot */
222      bool hasCOM_;
223 +    bool hasVolume_;
224              
204 –    int id_; /**< identification number of the snapshot */
225    };
226  
227    typedef DataStorage (Snapshot::*DataStoragePointer);

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