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root/OpenMD/trunk/src/brains/Snapshot.hpp
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Comparing trunk/src/brains/Snapshot.hpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 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 111 | Line 111 | namespace oopse{
111      /** Sets the H-Matrix */
112      void setHmat(const Mat3x3d& m);
113              
114 <    double getVolume() {
114 >    RealType getVolume() {
115        return hmat_.determinant();
116      }
117  
# Line 124 | Line 124 | namespace oopse{
124      void wrapVector(Vector3d& v);
125  
126              
127 <    double getTime() {
127 >    RealType getTime() {
128        return currentTime_;
129      }
130  
131 <    void increaseTime(double dt) {
131 >    void increaseTime(RealType dt) {
132        setTime(getTime() + dt);
133      }
134  
135 <    void setTime(double time) {
135 >    void setTime(RealType time) {
136        currentTime_ =time;
137        //time at statData is redundant
138        statData[Stats::TIME] = currentTime_;
139      }
140  
141 <    double getChi() {
141 >    RealType getChi() {
142        return chi_;
143      }
144  
145 <    void setChi(double chi) {
145 >    void setChi(RealType chi) {
146        chi_ = chi;
147      }
148  
149 <    double getIntegralOfChiDt() {
149 >    RealType getIntegralOfChiDt() {
150        return integralOfChiDt_;
151      }
152  
153 <    void setIntegralOfChiDt(double integralOfChiDt) {
153 >    void setIntegralOfChiDt(RealType integralOfChiDt) {
154        integralOfChiDt_ = integralOfChiDt;
155      }
156              
157 +
158 +    void setOrthoTolerance(RealType orthoTolerance) {
159 +      orthoTolerance_ = orthoTolerance;
160 +    }
161 +
162      Mat3x3d getEta() {
163        return eta_;
164      }
# Line 167 | Line 172 | namespace oopse{
172      Stats statData;
173              
174    private:
175 <    double currentTime_;
175 >    RealType currentTime_;
176  
177      Mat3x3d hmat_;
178      Mat3x3d invHmat_;
179 +    RealType orthoTolerance_;
180      int orthoRhombic_;
181  
182 <    double chi_;
183 <    double integralOfChiDt_;
182 >    RealType chi_;
183 >    RealType integralOfChiDt_;
184      Mat3x3d eta_;
185              
186      int id_; /**< identification number of the snapshot */

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