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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 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1021 by gezelter, Wed Aug 2 19:40:39 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 154 | Line 154 | namespace oopse{
154        integralOfChiDt_ = integralOfChiDt;
155      }
156              
157 +
158 +    void setOrthoTolerance(RealType orthoTolerance) {
159 +      orthoTolerance_ = orthoTolerance;
160 +    }
161 +
162      Mat3x3d getEta() {
163        return eta_;
164      }
# Line 171 | Line 176 | namespace oopse{
176  
177      Mat3x3d hmat_;
178      Mat3x3d invHmat_;
179 +    RealType orthoTolerance_;
180      int orthoRhombic_;
181  
182      RealType chi_;

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