ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/brains/Snapshot.cpp
(Generate patch)

Comparing trunk/src/brains/Snapshot.cpp (file contents):
Revision 1925 by gezelter, Wed Aug 7 15:24:16 2013 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 189 | Line 191 | namespace OpenMD {
191    /** Returns the number of rigid bodies */
192    int Snapshot::getNumberOfCutoffGroups() {
193      return cgData.getSize();
194 +  }
195 +
196 +    /** Returns the number of bytes in a FrameData structure */
197 +  int Snapshot::getFrameDataSize() {
198 +    return sizeof(FrameData);
199    }
200    
201    /** Returns the H-Matrix */
# Line 447 | 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 597 | Line 605 | namespace OpenMD {
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    }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines