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root/OpenMD/trunk/src/brains/Thermo.cpp
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Comparing trunk/src/brains/Thermo.cpp (file contents):
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC vs.
Revision 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC

# Line 64 | Line 64 | namespace oopse {
64      int i;
65      int j;
66      int k;
67 +    RealType mass;
68      RealType kinetic = 0.0;
69      RealType kinetic_global = 0.0;
70      
# Line 71 | Line 72 | namespace oopse {
72        for (integrableObject = mol->beginIntegrableObject(iiter); integrableObject != NULL;
73             integrableObject = mol->nextIntegrableObject(iiter)) {
74          
75 <        RealType mass = integrableObject->getMass();
76 <        Vector3d vel = integrableObject->getVel();
75 >        mass = integrableObject->getMass();
76 >        vel = integrableObject->getVel();
77          
78          kinetic += mass * (vel[0]*vel[0] + vel[1]*vel[1] + vel[2]*vel[2]);
79          
# Line 177 | Line 178 | namespace oopse {
178      return pressure;
179    }
180  
180 –
181 –
181    Mat3x3d Thermo::getPressureTensor() {
182      // returns pressure tensor in units amu*fs^-2*Ang^-1
183      // routine derived via viral theorem description in:
# Line 212 | Line 211 | namespace oopse {
211      Mat3x3d tau = curSnapshot->statData.getTau();
212  
213      pressureTensor =  (p_global + OOPSEConstant::energyConvert* tau)/volume;
214 <
214 >    
215      return pressureTensor;
216    }
217  
218 +
219    void Thermo::saveStat(){
220      Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
221      Stats& stat = currSnapshot->statData;
# Line 228 | Line 228 | namespace oopse {
228      stat[Stats::VOLUME] = getVolume();      
229  
230      Mat3x3d tensor =getPressureTensor();
231 <    stat[Stats::PRESSURE_TENSOR_X] = tensor(0, 0);      
232 <    stat[Stats::PRESSURE_TENSOR_Y] = tensor(1, 1);      
233 <    stat[Stats::PRESSURE_TENSOR_Z] = tensor(2, 2);      
231 >    stat[Stats::PRESSURE_TENSOR_XX] = tensor(0, 0);      
232 >    stat[Stats::PRESSURE_TENSOR_XY] = tensor(0, 1);      
233 >    stat[Stats::PRESSURE_TENSOR_XZ] = tensor(0, 2);      
234 >    stat[Stats::PRESSURE_TENSOR_YX] = tensor(1, 0);      
235 >    stat[Stats::PRESSURE_TENSOR_YY] = tensor(1, 1);      
236 >    stat[Stats::PRESSURE_TENSOR_YZ] = tensor(1, 2);      
237 >    stat[Stats::PRESSURE_TENSOR_ZX] = tensor(2, 0);      
238 >    stat[Stats::PRESSURE_TENSOR_ZY] = tensor(2, 1);      
239 >    stat[Stats::PRESSURE_TENSOR_ZZ] = tensor(2, 2);      
240  
241  
242      /**@todo need refactorying*/

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