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root/OpenMD/trunk/src/brains/Snapshot.cpp
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Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 1966 by gezelter, Fri Jan 24 14:17:42 2014 UTC vs.
Revision 2024 by gezelter, Thu Oct 16 19:13:51 2014 UTC

# Line 130 | Line 130 | namespace OpenMD {
130      frameData.pressure = 0.0;        
131      frameData.temperature = 0.0;
132      frameData.pressureTensor = Mat3x3d(0.0);  
133 <    frameData.systemDipole = Vector3d(0.0);            
133 >    frameData.systemDipole = Vector3d(0.0);
134 >    frameData.systemQuadrupole = Mat3x3d(0.0);
135      frameData.convectiveHeatFlux = Vector3d(0.0, 0.0, 0.0);
136      frameData.electronicTemperature = 0.0;
137      frameData.COM = V3Zero;            
# Line 154 | Line 155 | namespace OpenMD {
155      hasCOMw = false;
156      hasPressureTensor = false;    
157      hasSystemDipole = false;      
158 +    hasSystemQuadrupole = false;
159      hasConvectiveHeatFlux = false;  
160      hasInertiaTensor = false;
161      hasGyrationalVolume = false;  
# Line 452 | Line 454 | namespace OpenMD {
454      if (!hasPotentialEnergy) {
455        frameData.potentialEnergy = this->getLongRangePotential();
456        frameData.potentialEnergy += this->getShortRangePotential();
457 +      frameData.potentialEnergy += this->getRestraintPotential();
458        hasPotentialEnergy = true;
459      }
460      return frameData.potentialEnergy;
# Line 600 | Line 603 | namespace OpenMD {
603    void Snapshot::setSystemDipole(const Vector3d& bd) {    
604      hasSystemDipole = true;
605      frameData.systemDipole = bd;
606 +  }
607 +
608 +  Mat3x3d Snapshot::getSystemQuadrupole() {
609 +    return frameData.systemQuadrupole;
610    }
611  
612 +  void Snapshot::setSystemQuadrupole(const Mat3x3d& bq) {    
613 +    hasSystemQuadrupole = true;
614 +    frameData.systemQuadrupole = bq;
615 +  }
616 +
617    void Snapshot::setThermostat(const pair<RealType, RealType>& thermostat) {
618      frameData.thermostat = thermostat;
619    }

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