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root/OpenMD/branches/development/src/brains/Snapshot.hpp
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Comparing branches/development/src/brains/Snapshot.hpp (file contents):
Revision 1715 by gezelter, Tue May 22 21:55:31 2012 UTC vs.
Revision 1723 by gezelter, Thu May 24 20:59:54 2012 UTC

# Line 79 | Line 79 | namespace OpenMD{
79      Vector3d COM;             /**< location of center of mass */
80      Vector3d COMvel;          /**< system center of mass velocity */
81      Vector3d COMw;            /**< system center of mass angular velocity */
82 <    Mat3x3d tau;              /**< stress tensor */
82 >    Mat3x3d stressTensor;     /**< stress tensor */
83      Mat3x3d pressureTensor;   /**< pressure tensor */
84      Vector3d systemDipole;    /**< total system dipole moment */
85 +    Vector3d conductiveHeatFlux; /**< heat flux vector (conductive only) */
86    };
87  
88  
# Line 121 | Line 122 | namespace OpenMD{
122        frameData.COM = V3Zero;            
123        frameData.COMvel = V3Zero;          
124        frameData.COMw = V3Zero;            
125 <      frameData.tau = Mat3x3d(0.0);              
125 >      frameData.stressTensor = Mat3x3d(0.0);              
126        frameData.pressureTensor = Mat3x3d(0.0);  
127        frameData.systemDipole = V3Zero;            
128 +      frameData.conductiveHeatFlux = V3Zero;            
129      }
130  
131      Snapshot(int nAtoms, int nRigidbodies, int nCutoffGroups,
# Line 153 | Line 155 | namespace OpenMD{
155        frameData.COM = V3Zero;            
156        frameData.COMvel = V3Zero;          
157        frameData.COMw = V3Zero;            
158 <      frameData.tau = Mat3x3d(0.0);              
158 >      frameData.stressTensor = Mat3x3d(0.0);              
159        frameData.pressureTensor = Mat3x3d(0.0);  
160        frameData.systemDipole = V3Zero;            
161 +      frameData.conductiveHeatFlux = V3Zero;            
162      }
163      
164      /** Returns the id of this Snapshot */
# Line 282 | Line 285 | namespace OpenMD{
285        frameData.eta = eta;
286      }
287  
288 <    Mat3x3d getTau() {
289 <      return frameData.tau;
288 >    Mat3x3d getStressTensor() {
289 >      return frameData.stressTensor;
290      }
291          
292 <    void setTau(const Mat3x3d& tau) {
293 <      frameData.tau = tau;
292 >    void setStressTensor(const Mat3x3d& stressTensor) {
293 >      frameData.stressTensor = stressTensor;
294      }
295  
296 +    Vector3d getConductiveHeatFlux() {
297 +      return frameData.conductiveHeatFlux;
298 +    }
299 +        
300 +    void setConductiveHeatFlux(const Vector3d& heatFlux) {
301 +      frameData.conductiveHeatFlux = heatFlux;
302 +    }
303 +
304      bool hasCOM() {
305        return hasCOM_;
306      }

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